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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (9)transporters (1) Show 10 proteins XML

enzymes (9)transporters (1) Show 10 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:48 UTC

HMDB ID

HMDB0014943

Secondary Accession Numbers

HMDB14943

Metabolite Identification

Common Name

Minaprine

Description

Minaprine, also known as minaprinum or cantor, belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl group. A study found that it acts as a reversible inhibitor of MAO-A (RIMA) in rats. Minaprine is a drug which is used for the treatment of depression. Minaprine is a very strong basic compound (based on its pKa). Minaprine is a potentially toxic compound. In a study it has also been found to weakly inhibit acetylcholinesterase in rat brain (striatum) homogenates. Minaprine (INN, USAN, BAN) (brand names Brantur, Cantor) is a monoamine oxidase inhibitor antidepressant drug that was used in France for the treatment of depression until it was withdrawn from the market in 1996 because it caused convulsions.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0014943
     RDKit          3D
Minaprine
 44 46  0  0  0  0  0  0  0  0999 V2000
    1.0144   -2.4183    1.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683   -1.2449    1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256   -1.0349    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4513    0.0399    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675    0.3104    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3042    1.4218   -0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6470    1.7077   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5956    0.8657   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1974   -0.2646    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340   -0.5267    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533    0.8911   -0.3172 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468    0.7249   -0.2119 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -0.3175    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889   -0.5062    0.5711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    0.4149   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -0.0649    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031    0.7581   -0.2056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2594    0.7530   -1.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4821   -0.0025   -2.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6351    0.3061   -1.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4785    1.0394   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2915    0.5658    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844   -2.1254    2.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949   -3.0773    1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919   -2.9773    2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6099   -1.7431    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5946    2.1106   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    2.6100   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6300    1.1173   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9743   -0.8966    0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914   -1.4216    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330   -1.3389    1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242    1.3847    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538    0.5640   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1495   -0.0376    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1802   -1.1426    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931    0.2706   -2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454    1.7992   -1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6465    0.3063   -3.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3404   -1.0894   -2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2241    2.0984   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4108    0.9938    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4276   -0.4725    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2530    1.2864    1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 13  2  1  0
 22 17  1  0
 10  5  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
M  END

805
  Mrv0541 02231215012D          

 22 24  0  0  0  0            999 V2000
    2.3645   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014943

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)

> <INCHI_KEY>
LDMWSLGGVTVJPG-UHFFFAOYSA-N

> <FORMULA>
C17H22N4O

> <MOLECULAR_WEIGHT>
298.3828

> <EXACT_MASS>
298.179361346

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.81999320576029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-N-[2-(morpholin-4-yl)ethyl]-6-phenylpyridazin-3-amine

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.1896802423333326

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.25458980612889

> <JCHEM_PKA_STRONGEST_BASIC>
6.2776614030799385

> <JCHEM_POLAR_SURFACE_AREA>
50.28

> <JCHEM_REFRACTIVITY>
91.17070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
minaprine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014943
     RDKit          3D
Minaprine
 44 46  0  0  0  0  0  0  0  0999 V2000
    1.0144   -2.4183    1.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683   -1.2449    1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256   -1.0349    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4513    0.0399    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675    0.3104    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3042    1.4218   -0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6470    1.7077   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5956    0.8657   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1974   -0.2646    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340   -0.5267    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533    0.8911   -0.3172 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468    0.7249   -0.2119 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -0.3175    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889   -0.5062    0.5711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    0.4149   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -0.0649    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031    0.7581   -0.2056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2594    0.7530   -1.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4821   -0.0025   -2.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6351    0.3061   -1.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4785    1.0394   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2915    0.5658    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844   -2.1254    2.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949   -3.0773    1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919   -2.9773    2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6099   -1.7431    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5946    2.1106   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    2.6100   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6300    1.1173   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9743   -0.8966    0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914   -1.4216    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330   -1.3389    1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242    1.3847    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538    0.5640   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1495   -0.0376    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1802   -1.1426    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931    0.2706   -2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454    1.7992   -1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6465    0.3063   -3.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3404   -1.0894   -2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2241    2.0984   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4108    0.9938    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4276   -0.4725    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2530    1.2864    1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 13  2  1  0
 22 17  1  0
 10  5  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 805                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       4.414  -6.160   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       4.414  -3.080   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       5.748   0.770   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       8.415   0.770   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       9.748   1.540   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.080  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.748  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.080  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.748  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.748  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.081   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.081   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.415   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.748   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.748   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.082   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.082   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.416   3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.416   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.750   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.750   5.390   0.000  0.00  0.00           C+0
CONECT    1    9   10                                                       
CONECT    2    6    7    8                                                  
CONECT    3   11   12                                                       
CONECT    4    5   12                                                       
CONECT    5    4   15                                                       
CONECT    6    2    9                                                       
CONECT    7    2   10                                                       
CONECT    8    2   11                                                       
CONECT    9    1    6                                                       
CONECT   10    1    7                                                       
CONECT   11    3    8                                                       
CONECT   12    3    4   13                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15    5   14   17                                                  
CONECT   16   13                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   22                                                       
CONECT   22   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0014943
HETATM    1  C1  UNL     1       1.014  -2.418   1.767  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.568  -1.245   1.028  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.926  -1.035   0.895  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.451   0.040   0.218  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.867   0.310   0.054  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.304   1.422  -0.627  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.647   1.708  -0.800  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.596   0.866  -0.282  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.197  -0.265   0.411  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.834  -0.527   0.569  1.00  0.00           C  
HETATM   11  N1  UNL     1       2.553   0.891  -0.317  1.00  0.00           N  
HETATM   12  N2  UNL     1       1.247   0.725  -0.212  1.00  0.00           N  
HETATM   13  C11 UNL     1       0.708  -0.318   0.445  1.00  0.00           C  
HETATM   14  N3  UNL     1      -0.689  -0.506   0.571  1.00  0.00           N  
HETATM   15  C12 UNL     1      -1.661   0.415  -0.012  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.053  -0.065   0.316  1.00  0.00           C  
HETATM   17  N4  UNL     1      -4.103   0.758  -0.206  1.00  0.00           N  
HETATM   18  C14 UNL     1      -4.259   0.753  -1.620  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.482  -0.003  -2.092  1.00  0.00           C  
HETATM   20  O1  UNL     1      -6.635   0.306  -1.417  1.00  0.00           O  
HETATM   21  C16 UNL     1      -6.478   1.039  -0.268  1.00  0.00           C  
HETATM   22  C17 UNL     1      -5.291   0.566   0.566  1.00  0.00           C  
HETATM   23  H1  UNL     1       0.384  -2.125   2.633  1.00  0.00           H  
HETATM   24  H2  UNL     1       0.495  -3.077   1.047  1.00  0.00           H  
HETATM   25  H3  UNL     1       1.892  -2.977   2.165  1.00  0.00           H  
HETATM   26  H4  UNL     1       3.610  -1.743   1.340  1.00  0.00           H  
HETATM   27  H5  UNL     1       4.595   2.111  -1.052  1.00  0.00           H  
HETATM   28  H6  UNL     1       6.950   2.610  -1.352  1.00  0.00           H  
HETATM   29  H7  UNL     1       8.630   1.117  -0.434  1.00  0.00           H  
HETATM   30  H8  UNL     1       7.974  -0.897   0.800  1.00  0.00           H  
HETATM   31  H9  UNL     1       5.591  -1.422   1.118  1.00  0.00           H  
HETATM   32  H10 UNL     1      -1.033  -1.339   1.104  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.524   1.385   0.530  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.454   0.564  -1.065  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.149  -0.038   1.434  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.180  -1.143   0.017  1.00  0.00           H  
HETATM   37  H15 UNL     1      -3.393   0.271  -2.147  1.00  0.00           H  
HETATM   38  H16 UNL     1      -4.345   1.799  -1.965  1.00  0.00           H  
HETATM   39  H17 UNL     1      -5.646   0.306  -3.167  1.00  0.00           H  
HETATM   40  H18 UNL     1      -5.340  -1.089  -2.121  1.00  0.00           H  
HETATM   41  H19 UNL     1      -6.224   2.098  -0.552  1.00  0.00           H  
HETATM   42  H20 UNL     1      -7.411   0.994   0.329  1.00  0.00           H  
HETATM   43  H21 UNL     1      -5.428  -0.473   0.915  1.00  0.00           H  
HETATM   44  H22 UNL     1      -5.253   1.286   1.437  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    3   13
CONECT    3    4   26
CONECT    4    5   11   11
CONECT    5    6    6   10
CONECT    6    7   27
CONECT    7    8    8   28
CONECT    8    9   29
CONECT    9   10   10   30
CONECT   10   31
CONECT   11   12
CONECT   12   13   13
CONECT   13   14
CONECT   14   15   32
CONECT   15   16   33   34
CONECT   16   17   35   36
CONECT   17   18   22
CONECT   18   19   37   38
CONECT   19   20   39   40
CONECT   20   21
CONECT   21   22   41   42
CONECT   22   43   44
END

HMDB0014943
     RDKit          3D
Minaprine
 44 46  0  0  0  0  0  0  0  0999 V2000
    1.0144   -2.4183    1.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683   -1.2449    1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256   -1.0349    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4513    0.0399    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675    0.3104    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3042    1.4218   -0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6470    1.7077   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5956    0.8657   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1974   -0.2646    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340   -0.5267    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533    0.8911   -0.3172 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468    0.7249   -0.2119 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -0.3175    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889   -0.5062    0.5711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    0.4149   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -0.0649    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031    0.7581   -0.2056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2594    0.7530   -1.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4821   -0.0025   -2.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6351    0.3061   -1.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4785    1.0394   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2915    0.5658    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844   -2.1254    2.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949   -3.0773    1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919   -2.9773    2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6099   -1.7431    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5946    2.1106   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    2.6100   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6300    1.1173   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9743   -0.8966    0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914   -1.4216    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330   -1.3389    1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242    1.3847    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538    0.5640   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1495   -0.0376    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1802   -1.1426    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931    0.2706   -2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454    1.7992   -1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6465    0.3063   -3.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3404   -1.0894   -2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2241    2.0984   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4108    0.9938    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4276   -0.4725    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2530    1.2864    1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 13  2  1  0
 22 17  1  0
 10  5  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(2-((4-Methyl-6-phenyl-3-pyridazinyl)amino)ethyl)morpholine	ChEBI
4-Methyl-3-(2-morpholinoethylamino)-6-phenylpyridazin	ChEBI
Minaprina	ChEBI
Minaprinum	ChEBI
N-(4-Methyl-6-phenyl-3-pyridazinyl)-4-morpholineethanamine	ChEBI
Cantor	Kegg
3-(Morpholinoethyl)amino-4-methyl-6-phenylpyridazine	HMDB
Minaprine dihydrochloride	HMDB
3-(2-Morpholino-ethylamino)-4-methyl-6-phenyl pyridazine, dihydrochloride	HMDB
MINAPRINE hydrochloride	HMDB

Chemical Formula

C₁₇H₂₂N₄O

Average Molecular Weight

298.3828

Monoisotopic Molecular Weight

298.179361346

IUPAC Name

4-methyl-N-[2-(morpholin-4-yl)ethyl]-6-phenylpyridazin-3-amine

Traditional Name

minaprine

CAS Registry Number

25905-77-5

SMILES

CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)

InChI Key

LDMWSLGGVTVJPG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyridazines and derivatives

Direct Parent

Phenylpyridazines

Alternative Parents

Substituents

Phenylpyridazine
Imidolactam
Benzenoid
Oxazinane
Morpholine
Monocyclic benzene moiety
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Oxacycle
Azacycle
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

secondary amine (CHEBI:51038 )
pyridazines (CHEBI:51038 )
morpholines (CHEBI:51038 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0014943)
Membrane (HMDB: HMDB0014943)

Source

Exogenous

Exogenous (HMDB: HMDB0014943)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	122 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.07 g/L	Not Available
LogP	2	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	173.851	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000964

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.07 g/L	ALOGPS
logP	2.15	ALOGPS
logP	2.19	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	19.25	ChemAxon
pKa (Strongest Basic)	6.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.28 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	91.17 m³·mol⁻¹	ChemAxon
Polarizability	33.82 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	169.639	31661259
DarkChem	[M-H]-	166.59	31661259
DeepCCS	[M+H]+	169.053	30932474
DeepCCS	[M-H]-	166.695	30932474
DeepCCS	[M-2H]-	199.581	30932474
DeepCCS	[M+Na]+	175.146	30932474
AllCCS	[M+H]+	171.8	32859911
AllCCS	[M+H-H2O]+	168.3	32859911
AllCCS	[M+NH4]+	175.1	32859911
AllCCS	[M+Na]+	176.0	32859911
AllCCS	[M-H]-	178.0	32859911
AllCCS	[M+Na-2H]-	177.9	32859911
AllCCS	[M+HCOO]-	177.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.83 minutes	32390414
Predicted by Siyang on May 30, 2022	9.7367 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.19 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	98.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	558.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	205.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	137.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	77.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	292.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	351.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	539.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	671.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	102.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	940.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	204.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	269.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	432.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	371.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	119.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Minaprine	CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1	3200.7	Standard polar	33892256
Minaprine	CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1	2585.8	Standard non polar	33892256
Minaprine	CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1	3005.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Minaprine,1TMS,isomer #1	CC1=CC(C2=CC=CC=C2)=NN=C1N(CCN1CCOCC1)[Si](C)(C)C	2616.5	Semi standard non polar	33892256
Minaprine,1TMS,isomer #1	CC1=CC(C2=CC=CC=C2)=NN=C1N(CCN1CCOCC1)[Si](C)(C)C	2652.0	Standard non polar	33892256
Minaprine,1TMS,isomer #1	CC1=CC(C2=CC=CC=C2)=NN=C1N(CCN1CCOCC1)[Si](C)(C)C	3594.1	Standard polar	33892256
Minaprine,1TBDMS,isomer #1	CC1=CC(C2=CC=CC=C2)=NN=C1N(CCN1CCOCC1)[Si](C)(C)C(C)(C)C	2855.8	Semi standard non polar	33892256
Minaprine,1TBDMS,isomer #1	CC1=CC(C2=CC=CC=C2)=NN=C1N(CCN1CCOCC1)[Si](C)(C)C(C)(C)C	2873.0	Standard non polar	33892256
Minaprine,1TBDMS,isomer #1	CC1=CC(C2=CC=CC=C2)=NN=C1N(CCN1CCOCC1)[Si](C)(C)C(C)(C)C	3679.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Minaprine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uds-7950000000-d5d6a90ec878b84d8656	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Minaprine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minaprine 10V, Positive-QTOF	splash10-01ot-0390000000-9738c44f8e588388c452	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minaprine 20V, Positive-QTOF	splash10-03di-0950000000-d3356e07a972e95a28be	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minaprine 40V, Positive-QTOF	splash10-01p9-9700000000-020e74ff7f531306c94d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minaprine 10V, Negative-QTOF	splash10-0002-1390000000-b7b5ed826ec7c0c9a3ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minaprine 20V, Negative-QTOF	splash10-0007-2930000000-a1817395beedfdf562a7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minaprine 40V, Negative-QTOF	splash10-001i-8920000000-d33c0ded2360f772d1e3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minaprine 10V, Positive-QTOF	splash10-0002-0090000000-1601373600bf26db83d2	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minaprine 20V, Positive-QTOF	splash10-03dj-0290000000-7b731ca9adbace1a0a22	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minaprine 40V, Positive-QTOF	splash10-03di-4960000000-0f1b65982977f12661cc	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minaprine 10V, Negative-QTOF	splash10-0002-0090000000-524104d6853e23d834e0	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minaprine 20V, Negative-QTOF	splash10-0002-0390000000-bb5d2f3e88efabaf8ff6	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minaprine 40V, Negative-QTOF	splash10-001j-1930000000-ce10f5b73520e9ca3c16	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00805	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00805	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00805

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4054

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Minaprine

METLIN ID

Not Available

PubChem Compound

4199

PDB ID

Not Available

ChEBI ID

51038

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Amine oxidase [flavin-containing] A

General function:: Involved in oxidoreductase activity
Specific function:: Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral tissues. MAOA preferentially oxidizes biogenic amines such as 5-hydroxytryptamine (5-HT), norepinephrine and epinephrine.
Gene Name:: MAOA
Uniprot ID:: P21397
Molecular weight:: 59681.27

References

Kan JP, Mouget-Goniot C, Worms P, Biziere K: Effect of the antidepressant minaprine on both forms of monoamine oxidase in the rat. Biochem Pharmacol. 1986 Mar 15;35(6):973-8. [PubMed:3954800 ]

Enzyme Details

2. Acetylcholinesterase

General function:: Involved in carboxylesterase activity
Specific function:: Terminates signal transduction at the neuromuscular junction by rapid hydrolysis of the acetylcholine released into the synaptic cleft. Role in neuronal apoptosis.
Gene Name:: ACHE
Uniprot ID:: P22303
Molecular weight:: 67795.525

References

Duarte CD, Barreiro EJ, Fraga CA: Privileged structures: a useful concept for the rational design of new lead drug candidates. Mini Rev Med Chem. 2007 Nov;7(11):1108-19. [PubMed:18045214 ]
Contreras JM, Rival YM, Chayer S, Bourguignon JJ, Wermuth CG: Aminopyridazines as acetylcholinesterase inhibitors. J Med Chem. 1999 Feb 25;42(4):730-41. [PubMed:10052979 ]

Enzyme Details

3. Cytochrome P450 2D6

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:: CYP2D6
Uniprot ID:: P10635
Molecular weight:: 55768.94

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

4. D(2) dopamine receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the five types (D1 to D5) of receptors for dopamine. The activity of this receptor is mediated by G proteins which inhibit adenylyl cyclase
Gene Name:: DRD2
Uniprot ID:: P14416
Molecular weight:: 50618.9

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]

Enzyme Details

5. 5-hydroxytryptamine receptor 2B

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the several different receptors for 5- hydroxytryptamine (serotonin), a biogenic hormone that functions as a neurotransmitter, a hormone, and a mitogen. This receptor mediates its action by association with G proteins that activate a phosphatidylinositol-calcium second messenger system
Gene Name:: HTR2B
Uniprot ID:: P41595
Molecular weight:: 54297.4

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Kodama K, Shibata S, Ueki S: Protective effect of minaprine against the abnormal changes of 2-deoxyglucose uptake by rat hippocampal slices induced by hypoxia/hypoglycemia. Jpn J Pharmacol. 1992 Sep;60(1):33-8. [PubMed:1361012 ]
Muramatsu M, Tamaki-Ohashi J, Usuki C, Araki H, Chaki S, Aihara H: 5-HT2 antagonists and minaprine block the 5-HT-induced inhibition of dopamine release from rat brain striatal slices. Eur J Pharmacol. 1988 Aug 9;153(1):89-95. [PubMed:2975224 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Enzyme Details

6. 5-hydroxytryptamine receptor 2A

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the several different receptors for 5- hydroxytryptamine (serotonin), a biogenic hormone that functions as a neurotransmitter, a hormone, and a mitogen. This receptor mediates its action by association with G proteins that activate a phosphatidylinositol-calcium second messenger system. This receptor is involved in tracheal smooth muscle contraction, bronchoconstriction, and control of aldosterone production
Gene Name:: HTR2A
Uniprot ID:: P28223
Molecular weight:: 52602.6

References

Kodama K, Shibata S, Ueki S: Protective effect of minaprine against the abnormal changes of 2-deoxyglucose uptake by rat hippocampal slices induced by hypoxia/hypoglycemia. Jpn J Pharmacol. 1992 Sep;60(1):33-8. [PubMed:1361012 ]
Nabeshima T, Kawashima K, Kameyama T: Effect of minaprine on cycloheximide-induced amnesia in mice. Eur J Pharmacol. 1989 Oct 10;169(2-3):249-57. [PubMed:2530096 ]
Muramatsu M, Tamaki-Ohashi J, Usuki C, Araki H, Chaki S, Aihara H: 5-HT2 antagonists and minaprine block the 5-HT-induced inhibition of dopamine release from rat brain striatal slices. Eur J Pharmacol. 1988 Aug 9;153(1):89-95. [PubMed:2975224 ]
Biziere K, Worms P, Kan JP, Mandel P, Garattini S, Roncucci R: Minaprine, a new drug with antidepressant properties. Drugs Exp Clin Res. 1985;11(12):831-40. [PubMed:3836113 ]

Enzyme Details

7. 5-hydroxytryptamine receptor 2C

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the several different receptors for 5- hydroxytryptamine (serotonin), a biogenic hormone that functions as a neurotransmitter, a hormone, and a mitogen. This receptor mediates its action by association with G proteins that activate a phosphatidylinositol-calcium second messenger system
Gene Name:: HTR2C
Uniprot ID:: P28335
Molecular weight:: 51820.7

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Kodama K, Shibata S, Ueki S: Protective effect of minaprine against the abnormal changes of 2-deoxyglucose uptake by rat hippocampal slices induced by hypoxia/hypoglycemia. Jpn J Pharmacol. 1992 Sep;60(1):33-8. [PubMed:1361012 ]
Muramatsu M, Tamaki-Ohashi J, Usuki C, Araki H, Chaki S, Aihara H: 5-HT2 antagonists and minaprine block the 5-HT-induced inhibition of dopamine release from rat brain striatal slices. Eur J Pharmacol. 1988 Aug 9;153(1):89-95. [PubMed:2975224 ]

Enzyme Details

8. D(1A) dopamine receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the five types (D1 to D5) of receptors for dopamine. The activity of this receptor is mediated by G proteins which activate adenylyl cyclase
Gene Name:: DRD1
Uniprot ID:: P21728
Molecular weight:: 49292.8

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]

Enzyme Details

9. Muscarinic acetylcholine receptor M1

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is Pi turnover
Gene Name:: CHRM1
Uniprot ID:: P11229
Molecular weight:: 51420.4

References

Duarte CD, Barreiro EJ, Fraga CA: Privileged structures: a useful concept for the rational design of new lead drug candidates. Mini Rev Med Chem. 2007 Nov;7(11):1108-19. [PubMed:18045214 ]
Worms P, Kan JP, Steinberg R, Terranova JP, Perio A, Biziere K: Cholinomimetic activities of minaprine. Naunyn Schmiedebergs Arch Pharmacol. 1989 Oct;340(4):411-8. [PubMed:2586634 ]

Transporters

Enzyme Details

1. Sodium-dependent serotonin transporter

General function:: Involved in neurotransmitter:sodium symporter activity
Specific function:: Serotonin transporter whose primary function in the central nervous system involves the regulation of serotonergic signaling via transport of serotonin molecules from the synaptic cleft back into the pre-synaptic terminal for re-utilization. Plays a key role in mediating regulation of the availability of serotonin to other receptors of serotonergic systems. Terminates the action of serotonin and recycles it in a sodium-dependent manner.
Gene Name:: SLC6A4
Uniprot ID:: P31645
Molecular weight:: 70324.165

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]

Showing metabocard for Minaprine (HMDB0014943)

MOL for HMDB0014943 (Minaprine)

3D MOL for HMDB0014943 (Minaprine)

3D SDF for HMDB0014943 (Minaprine)

3D-SDF for HMDB0014943 (Minaprine)

PDB for HMDB0014943 (Minaprine)

3D PDB for HMDB0014943 (Minaprine)

SMILES for HMDB0014943 (Minaprine)

INCHI for HMDB0014943 (Minaprine)

Structure for HMDB0014943 (Minaprine)

3D Structure for HMDB0014943 (Minaprine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

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Transporters

References