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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (6)transporters (2) Show 8 proteins XML

enzymes (6)transporters (2) Show 8 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:02 UTC

HMDB ID

HMDB0015573

Secondary Accession Numbers

HMDB15573

Metabolite Identification

Common Name

Niflumic Acid

Description

Niflumic Acid, also known as NFA or niflugel, belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. It is categorized as an inhibitor of cyclooxygenase-2. Niflumic Acid is a drug which is used in the treatment of rheumatoid arthritis. In experimental biology, it has been employed to inhibit chloride channels. Niflumic Acid is a very strong basic compound (based on its pKa). Niflumic acid is a drug used for joint and muscular pain. It has also been reported to act on GABA-A and NMDA channels and to block T-type calcium channels.

Structure

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

HMDB0015573
     RDKit          3D
Niflumic Acid
 29 30  0  0  0  0  0  0  0  0999 V2000
   -2.1482    0.6837    2.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874    0.4907    1.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244    0.7419    2.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399    0.0536    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544   -0.1458   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370   -0.5774   -1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646   -0.8420   -2.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402   -0.6476   -1.3586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944   -0.2112   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241    0.0137    0.7126 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849   -0.2211    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3204   -1.1470   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -1.2446   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299   -0.4095   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109    0.5395    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469    1.4565    0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729    2.1618    1.8679 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843    2.3274   -0.2492 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4244    0.7146    1.1982 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    0.6149    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0606    0.0330    2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8599    0.0649   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4951   -0.7350   -2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139   -1.2001   -3.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641    0.3644    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941   -1.8194   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089   -1.9900   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6581   -0.4530   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8089    1.3831    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  2  0
  9  4  1  0
 20 11  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 20 29  1  0
M  END


  Mrv0541 02231217452D          

 20 21  0  0  0  0            999 V2000
    1.6500   -2.6582    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.9602    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.5312    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015573

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)

> <INCHI_KEY>
JZFPYUNJRRFVQU-UHFFFAOYSA-N

> <FORMULA>
C13H9F3N2O2

> <MOLECULAR_WEIGHT>
282.218

> <EXACT_MASS>
282.061612157

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.21284042862549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
3.1187293407963845

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.43812446258043

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8800512898616795

> <JCHEM_PKA_STRONGEST_BASIC>
5.513157952556721

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
65.9307

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
niflumic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015573
     RDKit          3D
Niflumic Acid
 29 30  0  0  0  0  0  0  0  0999 V2000
   -2.1482    0.6837    2.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874    0.4907    1.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244    0.7419    2.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399    0.0536    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544   -0.1458   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370   -0.5774   -1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646   -0.8420   -2.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402   -0.6476   -1.3586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944   -0.2112   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241    0.0137    0.7126 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849   -0.2211    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3204   -1.1470   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -1.2446   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299   -0.4095   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109    0.5395    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469    1.4565    0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729    2.1618    1.8679 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843    2.3274   -0.2492 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4244    0.7146    1.1982 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    0.6149    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0606    0.0330    2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8599    0.0649   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4951   -0.7350   -2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139   -1.2001   -3.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641    0.3644    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941   -1.8194   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089   -1.9900   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6581   -0.4530   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8089    1.3831    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  2  0
  9  4  1  0
 20 11  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 20 29  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  F   UNK     0       3.080  -4.962   0.000  0.00  0.00           F+0
HETATM    2  F   UNK     0       5.184  -5.526   0.000  0.00  0.00           F+0
HETATM    3  F   UNK     0       3.644  -2.858   0.000  0.00  0.00           F+0
HETATM    4  O   UNK     0       7.081   5.048   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       5.748   2.738   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       7.081   0.428   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       9.748   0.428   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       7.081  -1.112   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.748  -3.422   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.748  -1.882   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.415   1.198   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.415  -1.882   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.081  -4.192   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.415   2.738   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.415  -3.422   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414  -4.192   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.748   3.508   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.082   2.738   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.082   1.198   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.081   3.508   0.000  0.00  0.00           C+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   16                                                            
CONECT    4   20                                                            
CONECT    5   20                                                            
CONECT    6    8   11                                                       
CONECT    7   11   19                                                       
CONECT    8    6   10   12                                                  
CONECT    9   10   13   16                                                  
CONECT   10    8    9                                                       
CONECT   11    6    7   14                                                  
CONECT   12    8   15                                                       
CONECT   13    9   15                                                       
CONECT   14   11   17   20                                                  
CONECT   15   12   13                                                       
CONECT   16    1    2    3    9                                             
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19    7   18                                                       
CONECT   20    4    5   14                                                  
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0015573
HETATM    1  O1  UNL     1      -2.148   0.684   2.678  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.987   0.491   1.792  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.324   0.742   2.181  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.740   0.054   0.439  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.854  -0.146  -0.410  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.637  -0.577  -1.664  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.365  -0.842  -2.171  1.00  0.00           C  
HETATM    8  N1  UNL     1      -1.340  -0.648  -1.359  1.00  0.00           N  
HETATM    9  C6  UNL     1      -1.494  -0.211  -0.082  1.00  0.00           C  
HETATM   10  N2  UNL     1      -0.324   0.014   0.713  1.00  0.00           N  
HETATM   11  C7  UNL     1       0.985  -0.221   0.227  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.320  -1.147  -0.706  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.647  -1.245  -1.164  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.630  -0.410  -0.684  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.311   0.539   0.263  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.347   1.456   0.777  1.00  0.00           C  
HETATM   17  F1  UNL     1       3.873   2.162   1.868  1.00  0.00           F  
HETATM   18  F2  UNL     1       4.684   2.327  -0.249  1.00  0.00           F  
HETATM   19  F3  UNL     1       5.424   0.715   1.198  1.00  0.00           F  
HETATM   20  C13 UNL     1       2.017   0.615   0.695  1.00  0.00           C  
HETATM   21  H1  UNL     1      -5.061   0.033   2.065  1.00  0.00           H  
HETATM   22  H2  UNL     1      -4.860   0.065  -0.005  1.00  0.00           H  
HETATM   23  H3  UNL     1      -4.495  -0.735  -2.331  1.00  0.00           H  
HETATM   24  H4  UNL     1      -2.214  -1.200  -3.191  1.00  0.00           H  
HETATM   25  H5  UNL     1      -0.364   0.364   1.689  1.00  0.00           H  
HETATM   26  H6  UNL     1       0.594  -1.819  -1.102  1.00  0.00           H  
HETATM   27  H7  UNL     1       2.909  -1.990  -1.901  1.00  0.00           H  
HETATM   28  H8  UNL     1       4.658  -0.453  -1.018  1.00  0.00           H  
HETATM   29  H9  UNL     1       1.809   1.383   1.454  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   21
CONECT    4    5    5    9
CONECT    5    6   22
CONECT    6    7    7   23
CONECT    7    8   24
CONECT    8    9    9
CONECT    9   10
CONECT   10   11   25
CONECT   11   12   12   20
CONECT   12   13   26
CONECT   13   14   14   27
CONECT   14   15   28
CONECT   15   16   20   20
CONECT   16   17   18   19
CONECT   20   29
END

HMDB0015573
     RDKit          3D
Niflumic Acid
 29 30  0  0  0  0  0  0  0  0999 V2000
   -2.1482    0.6837    2.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874    0.4907    1.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244    0.7419    2.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399    0.0536    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544   -0.1458   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370   -0.5774   -1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646   -0.8420   -2.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402   -0.6476   -1.3586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944   -0.2112   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241    0.0137    0.7126 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849   -0.2211    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3204   -1.1470   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -1.2446   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299   -0.4095   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109    0.5395    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469    1.4565    0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729    2.1618    1.8679 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843    2.3274   -0.2492 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4244    0.7146    1.1982 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    0.6149    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0606    0.0330    2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8599    0.0649   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4951   -0.7350   -2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139   -1.2001   -3.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641    0.3644    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941   -1.8194   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089   -1.9900   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6581   -0.4530   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8089    1.3831    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  2  0
  9  4  1  0
 20 11  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 20 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
NFA	Kegg
Niflugel	Kegg
Niflumate	Generator
2-(3-(Trifluoromethyl)-phenyl)aminonicotinic acid	HMDB
2-(3-(Trifluoromethyl)anilino)nicotinic acid	HMDB
2-(3-Trifluoromethyl-phenylamino)-nicotinic acid	HMDB
2-(alpha,alpha,alpha-Trifluoro-m-toluidino)nicotinic acid	HMDB
2-[(3-Trifluoromethyl)phenyl]amino-3-pyridine-carboxylic acid	HMDB
2-[3-(Trifluoromethyl)anilino]nicotinic acid	HMDB
Lopac-N-0630	HMDB
NFL	HMDB
Nifluminic acid	HMDB
UPSA brand 1 OF niflumic acid	HMDB
UPSA brand 2 OF niflumic acid	HMDB
UPSA conseil brand OF niflumic acid	HMDB
Upsamedica brand OF niflumic acid	HMDB
Niflactol	HMDB
Nifluril	HMDB
Acid, niflumic	HMDB
Donalgin	HMDB
Flunir	HMDB

Chemical Formula

C₁₃H₉F₃N₂O₂

Average Molecular Weight

282.218

Monoisotopic Molecular Weight

282.061612157

IUPAC Name

2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid

Traditional Name

niflumic acid

CAS Registry Number

4394-00-7

SMILES

OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1

InChI Identifier

InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)

InChI Key

JZFPYUNJRRFVQU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Trifluoromethylbenzenes

Direct Parent

Trifluoromethylbenzenes

Alternative Parents

Substituents

Trifluoromethylbenzene
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Aniline or substituted anilines
Aminopyridine
Pyridine
Imidolactam
Vinylogous amide
Heteroaromatic compound
Amino acid or derivatives
Amino acid
Azacycle
Organoheterocyclic compound
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alkyl halide
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Alkyl fluoride
Amine
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyridines (CHEBI:34888 )
aromatic carboxylic acid (CHEBI:34888 )

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: HMDB0015573)
Membrane (HMDB: HMDB0015573)

Source

Exogenous

Exogenous (HMDB: HMDB0015573)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	203 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.088 g/L	Not Available
LogP	4.43	TAKACS-NOVAK,K ET AL. (1995)

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	159.352	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000864

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.088 g/L	ALOGPS
logP	4.33	ALOGPS
logP	3.12	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	1.88	ChemAxon
pKa (Strongest Basic)	5.51	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	65.93 m³·mol⁻¹	ChemAxon
Polarizability	24.21 Å³	ChemAxon
Number of Rings	2	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
DeepCCS	[M+H]+	162.327	30932474
DeepCCS	[M-H]-	159.969	30932474
DeepCCS	[M-2H]-	192.886	30932474
DeepCCS	[M+Na]+	168.421	30932474
AllCCS	[M+H]+	160.5	32859911
AllCCS	[M+H-H2O]+	156.9	32859911
AllCCS	[M+NH4]+	163.9	32859911
AllCCS	[M+Na]+	164.8	32859911
AllCCS	[M-H]-	157.6	32859911
AllCCS	[M+Na-2H]-	156.9	32859911
AllCCS	[M+HCOO]-	156.2	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.	5.71 minutes	32390414
Predicted by Siyang on May 30, 2022	13.5602 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.2 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	27.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2146.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	406.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	147.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	247.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	166.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	670.7 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	616.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	74.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1157.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	422.4 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	1401.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	370.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	431.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	365.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	262.3 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	43.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Niflumic Acid	OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1	2755.8	Standard polar	33892256
Niflumic Acid	OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1	2034.7	Standard non polar	33892256
Niflumic Acid	OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1	2036.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Niflumic Acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CN=C1NC1=CC=CC(C(F)(F)F)=C1	1969.6	Semi standard non polar	33892256
Niflumic Acid,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=CC(C(F)(F)F)=C1)C1=NC=CC=C1C(=O)O	1920.4	Semi standard non polar	33892256
Niflumic Acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CN=C1N(C1=CC=CC(C(F)(F)F)=C1)[Si](C)(C)C	1936.6	Semi standard non polar	33892256
Niflumic Acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CN=C1N(C1=CC=CC(C(F)(F)F)=C1)[Si](C)(C)C	2093.0	Standard non polar	33892256
Niflumic Acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CN=C1N(C1=CC=CC(C(F)(F)F)=C1)[Si](C)(C)C	2239.1	Standard polar	33892256
Niflumic Acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CN=C1NC1=CC=CC(C(F)(F)F)=C1	2184.5	Semi standard non polar	33892256
Niflumic Acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=CC(C(F)(F)F)=C1)C1=NC=CC=C1C(=O)O	2116.8	Semi standard non polar	33892256
Niflumic Acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CN=C1N(C1=CC=CC(C(F)(F)F)=C1)[Si](C)(C)C(C)(C)C	2334.3	Semi standard non polar	33892256
Niflumic Acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CN=C1N(C1=CC=CC(C(F)(F)F)=C1)[Si](C)(C)C(C)(C)C	2423.2	Standard non polar	33892256
Niflumic Acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CN=C1N(C1=CC=CC(C(F)(F)F)=C1)[Si](C)(C)C(C)(C)C	2456.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Niflumic Acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-03ei-0290000000-e3d9c9b7c6e9419c9379	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Niflumic Acid GC-MS (1 TMS) - 70eV, Positive	splash10-00dr-9175000000-795d65b7bc6672068c20	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Niflumic Acid 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Niflumic Acid LC-ESI-qTof , Positive-QTOF	splash10-0229-3920000000-b822873abe0cc77b6500	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Niflumic Acid LC-ESI-QFT , negative-QTOF	splash10-001r-0090000000-d212523eaa8e47f9054f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Niflumic Acid LC-ESI-QFT , negative-QTOF	splash10-000i-0090000000-7f1bc979a7f8c7077a95	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Niflumic Acid LC-ESI-QFT , negative-QTOF	splash10-000i-0090000000-dd0310ff257f2921383c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Niflumic Acid LC-ESI-QFT , negative-QTOF	splash10-000i-0490000000-b0e41ea5dbccc5a0b0f6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Niflumic Acid LC-ESI-QFT , negative-QTOF	splash10-004r-1980000000-1096f092d7eef8500782	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Niflumic Acid LC-ESI-QFT , negative-QTOF	splash10-004i-2930000000-038c8f35115d57e400ee	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Niflumic Acid LC-ESI-QFT , negative-QTOF	splash10-004l-4900000000-c2e52373f3300219b388	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Niflumic Acid LC-ESI-QFT , negative-QTOF	splash10-0g6u-9700000000-a47c140f0903976ebc7f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Niflumic Acid LC-ESI-QFT , negative-QTOF	splash10-00dj-9200000000-4a59d785457835ab936e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Niflumic Acid LC-ESI-QTOF , positive-QTOF	splash10-014i-0090000000-1d2a69ae63d48722b5c1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Niflumic Acid LC-ESI-QTOF , positive-QTOF	splash10-014i-0190000000-30b3c58f88b7803349dd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Niflumic Acid LC-ESI-QTOF , positive-QTOF	splash10-014j-0960000000-b837ec0e3f19a1b86316	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Niflumic Acid LC-ESI-QFT , positive-QTOF	splash10-001i-0090000000-065361d6324d9eb6997f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Niflumic Acid LC-ESI-QFT , positive-QTOF	splash10-00lr-0090000000-339e0764e241daa8de0a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Niflumic Acid LC-ESI-QFT , positive-QTOF	splash10-014i-0090000000-72bb52f92fc53b179b00	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Niflumic Acid LC-ESI-QFT , positive-QTOF	splash10-014i-0190000000-7e1966497ac2f37804a2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Niflumic Acid LC-ESI-QFT , positive-QTOF	splash10-00kb-0690000000-30e96da9f66c54d2cea7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Niflumic Acid LC-ESI-QFT , positive-QTOF	splash10-00kb-1930000000-0b215b890ef639ace9db	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niflumic Acid 10V, Positive-QTOF	splash10-001i-0090000000-ac2f32b701b127bc2f07	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niflumic Acid 20V, Positive-QTOF	splash10-000i-0090000000-46b3c275b275a65c8293	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niflumic Acid 40V, Positive-QTOF	splash10-03xr-2390000000-5afdb8b679ba74675515	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niflumic Acid 10V, Negative-QTOF	splash10-0019-0090000000-781bc798e56c97b8e8c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niflumic Acid 20V, Negative-QTOF	splash10-000i-0190000000-3a2c9fe221b83926f0c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niflumic Acid 40V, Negative-QTOF	splash10-00ku-6590000000-3aab6fc333f1b5bcd1d6	2016-08-03	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 DB04552	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB04552	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB04552

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4333

KEGG Compound ID

C13698

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Niflumic acid

METLIN ID

Not Available

PubChem Compound

4488

PDB ID

NFL

ChEBI ID

197010

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)

Download (PDF)

General References

Criddle DN, de Moura RS, Greenwood IA, Large WA: Inhibitory action of niflumic acid on noradrenaline- and 5-hydroxytryptamine-induced pressor responses in the isolated mesenteric vascular bed of the rat. Br J Pharmacol. 1997 Mar;120(5):813-8. [PubMed:9138686 ]

Enzymes

Enzyme Details

1. Cytosolic phospholipase A2

General function:: Involved in metabolic process
Specific function:: Selectively hydrolyzes arachidonyl phospholipids in the sn-2 position releasing arachidonic acid. Together with its lysophospholipid activity, it is implicated in the initiation of the inflammatory response.
Gene Name:: PLA2G4A
Uniprot ID:: P47712
Molecular weight:: 85210.19

References

Jabeen T, Singh N, Singh RK, Sharma S, Somvanshi RK, Dey S, Singh TP: Non-steroidal anti-inflammatory drugs as potent inhibitors of phospholipase A2: structure of the complex of phospholipase A2 with niflumic acid at 2.5 Angstroms resolution. Acta Crystallogr D Biol Crystallogr. 2005 Dec;61(Pt 12):1579-86. Epub 2005 Nov 19. [PubMed:16301791 ]

Enzyme Details

2. Phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:: PLA2G1B
Uniprot ID:: P04054
Molecular weight:: 16359.535

References

Jabeen T, Singh N, Singh RK, Sharma S, Somvanshi RK, Dey S, Singh TP: Non-steroidal anti-inflammatory drugs as potent inhibitors of phospholipase A2: structure of the complex of phospholipase A2 with niflumic acid at 2.5 Angstroms resolution. Acta Crystallogr D Biol Crystallogr. 2005 Dec;61(Pt 12):1579-86. Epub 2005 Nov 19. [PubMed:16301791 ]
Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]

Enzyme Details

3. UDP-glucuronosyltransferase 1-9

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A9
Uniprot ID:: O60656
Molecular weight:: 59940.495

References

Mano Y, Usui T, Kamimura H: In vitro inhibitory effects of non-steroidal anti-inflammatory drugs on 4-methylumbelliferone glucuronidation in recombinant human UDP-glucuronosyltransferase 1A9--potent inhibition by niflumic acid. Biopharm Drug Dispos. 2006 Jan;27(1):1-6. [PubMed:16278927 ]

Enzyme Details

4. Prostaglandin G/H synthase 2

General function:: Involved in peroxidase activity
Specific function:: Mediates the formation of prostaglandins from arachidonate. May have a role as a major mediator of inflammation and/or a role for prostanoid signaling in activity-dependent plasticity.
Gene Name:: PTGS2
Uniprot ID:: P35354
Molecular weight:: 68995.625

References

Jabeen T, Singh N, Singh RK, Sharma S, Somvanshi RK, Dey S, Singh TP: Non-steroidal anti-inflammatory drugs as potent inhibitors of phospholipase A2: structure of the complex of phospholipase A2 with niflumic acid at 2.5 Angstroms resolution. Acta Crystallogr D Biol Crystallogr. 2005 Dec;61(Pt 12):1579-86. Epub 2005 Nov 19. [PubMed:16301791 ]
Diao HL, Zhu H, Ma H, Tan HN, Cong J, Su RW, Yang ZM: Rat ovulation, implantation and decidualization are severely compromised by COX-2 inhibitors. Front Biosci. 2007 May 1;12:3333-42. [PubMed:17485303 ]
Alpert E, Gruzman A, Tennenbaum T, Sasson S: Selective cyclooxygenase-2 inhibitors stimulate glucose transport in L6 myotubes in a protein kinase Cdelta-dependent manner. Biochem Pharmacol. 2007 Feb 1;73(3):368-77. Epub 2006 Oct 13. [PubMed:17098211 ]

Enzyme Details

5. Prostaglandin G/H synthase 1

General function:: Involved in peroxidase activity
Specific function:: May play an important role in regulating or promoting cell proliferation in some normal and neoplastically transformed cells.
Gene Name:: PTGS1
Uniprot ID:: P23219
Molecular weight:: 68685.82

References

Talbot S, Lin JC, Lahjouji K, Roy JP, Senecal J, Morin A, Couture R: Cigarette smoke-induced kinin B1 receptor promotes NADPH oxidase activity in cultured human alveolar epithelial cells. Peptides. 2011 Jul;32(7):1447-56. doi: 10.1016/j.peptides.2011.05.005. Epub 2011 May 11. [PubMed:21600945 ]

Enzyme Details

6. Chloride channel protein ClC-Ka

General function:: Involved in ion channel activity
Specific function:: Voltage-gated chloride channel. Chloride channels have several functions including the regulation of cell volume; membrane potential stabilization, signal transduction and transepithelial transport. May be important in urinary concentrating mechanisms
Gene Name:: CLCNKA
Uniprot ID:: P51800
Molecular weight:: 75284.1

References

Picollo A, Liantonio A, Babini E, Camerino DC, Pusch M: Mechanism of interaction of niflumic acid with heterologously expressed kidney CLC-K chloride channels. J Membr Biol. 2007 Apr;216(2-3):73-82. Epub 2007 Jul 21. [PubMed:17659402 ]

Transporters

Enzyme Details

1. Monocarboxylate transporter 1

General function:: Involved in transmembrane transport
Specific function:: Proton-linked monocarboxylate transporter. Catalyzes the rapid transport across the plasma membrane of many monocarboxylates such as lactate, pyruvate, branched-chain oxo acids derived from leucine, valine and isoleucine, and the ketone bodies acetoacetate, beta-hydroxybutyrate and acetate
Gene Name:: SLC16A1
Uniprot ID:: P53985
Molecular weight:: 53957.7

References

Broer S, Broer A, Schneider HP, Stegen C, Halestrap AP, Deitmer JW: Characterization of the high-affinity monocarboxylate transporter MCT2 in Xenopus laevis oocytes. Biochem J. 1999 Aug 1;341 ( Pt 3):529-35. [PubMed:10417314 ]

Enzyme Details

2. Monocarboxylate transporter 2

General function:: Involved in transmembrane transport
Specific function:: Proton-linked monocarboxylate transporter. Catalyzes the rapid transport across the plasma membrane of many monocarboxylates such as lactate, pyruvate, branched-chain oxo acids derived from leucine, valine and isoleucine, and the ketone bodies acetoacetate, beta-hydroxybutyrate and acetate. MCT2 is a high affinity pyruvate transporter
Gene Name:: SLC16A7
Uniprot ID:: O60669
Molecular weight:: 52185.7

References

Broer S, Broer A, Schneider HP, Stegen C, Halestrap AP, Deitmer JW: Characterization of the high-affinity monocarboxylate transporter MCT2 in Xenopus laevis oocytes. Biochem J. 1999 Aug 1;341 ( Pt 3):529-35. [PubMed:10417314 ]

Showing metabocard for Niflumic Acid (HMDB0015573)

MOL for HMDB0015573 (Niflumic Acid)

3D MOL for HMDB0015573 (Niflumic Acid)

3D SDF for HMDB0015573 (Niflumic Acid)

3D-SDF for HMDB0015573 (Niflumic Acid)

PDB for HMDB0015573 (Niflumic Acid)

3D PDB for HMDB0015573 (Niflumic Acid)

SMILES for HMDB0015573 (Niflumic Acid)

INCHI for HMDB0015573 (Niflumic Acid)

Structure for HMDB0015573 (Niflumic Acid)

3D Structure for HMDB0015573 (Niflumic Acid)

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

References

References

References

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References

Transporters

References

References