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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:36:38 UTC

Update Date

2021-09-26 23:08:17 UTC

HMDB ID

HMDB0254349

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mavacoxib

Description

Mavacoxib, also known as pha 739,521, belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Based on a literature review a significant number of articles have been published on Mavacoxib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mavacoxib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mavacoxib is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112115362D          

 26 28  0  0  0  0            999 V2000
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -0.7027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -0.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464   -1.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365    0.0820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968   -3.8419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -3.6594    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -2.6896    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
  3 26  1  0  0  0  0
M  END

HMDB0254349
     RDKit          3D
Mavacoxib
 37 39  0  0  0  0  0  0  0  0999 V2000
    6.1025   -0.1745    0.1345 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8331   -1.1296   -0.4632 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.8522   -2.4281    0.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1013   -1.5316   -1.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540   -0.3888   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609    0.4218   -1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888    0.9790   -1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6439    0.7570   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456    1.3264   -0.1512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9087    2.6322   -0.2545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159    2.8431   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994    4.1256   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045    5.1645   -0.4833 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0700    3.9474   -1.0054 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5664    4.2580    1.1420 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263    1.6338    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882    0.6842    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045   -0.7206    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1759   -1.2987    1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312   -2.6135    1.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206   -3.3822    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782   -4.7083    0.7185 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598   -2.8379   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931   -1.4839   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445   -0.0515    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048   -0.6117    0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0005    0.2361    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5158    0.3886   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222    0.6178   -2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826    1.6124   -2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8899    1.4551    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458   -0.6981    2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944   -3.0766    2.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9762   -3.3905   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3580   -1.1016   -1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849   -0.2170    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -1.2384    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
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 12 14  1  0
 12 15  1  0
 11 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
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 21 22  1  0
 21 23  1  0
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  8 25  1  0
 25 26  2  0
 26  5  1  0
 17  9  1  0
 24 18  1  0
  1 27  1  0
  1 28  1  0
  6 29  1  0
  7 30  1  0
 16 31  1  0
 19 32  1  0
 20 33  1  0
 23 34  1  0
 24 35  1  0
 25 36  1  0
 26 37  1  0
M  END

  Mrv1652309112115362D          

 26 28  0  0  0  0            999 V2000
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -0.7027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -0.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464   -1.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365    0.0820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968   -3.8419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -3.6594    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -2.6896    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
  3 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254349

> <DATABASE_NAME>
hmdb

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(F)C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H11F4N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)

> <INCHI_KEY>
TTZNQDOUNXBMJV-UHFFFAOYSA-N

> <FORMULA>
C16H11F4N3O2S

> <MOLECULAR_WEIGHT>
385.34

> <EXACT_MASS>
385.050810432

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.963853076039854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[5-(4-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.638722321333333

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.701432044708495

> <JCHEM_PKA_STRONGEST_BASIC>
0.07660113953812919

> <JCHEM_POLAR_SURFACE_AREA>
77.98

> <JCHEM_REFRACTIVITY>
87.4094

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mavacoxib

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254349
     RDKit          3D
Mavacoxib
 37 39  0  0  0  0  0  0  0  0999 V2000
    6.1025   -0.1745    0.1345 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8331   -1.1296   -0.4632 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.8522   -2.4281    0.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1013   -1.5316   -1.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540   -0.3888   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609    0.4218   -1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888    0.9790   -1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6439    0.7570   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456    1.3264   -0.1512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9087    2.6322   -0.2545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159    2.8431   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994    4.1256   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045    5.1645   -0.4833 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0700    3.9474   -1.0054 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5664    4.2580    1.1420 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263    1.6338    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882    0.6842    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045   -0.7206    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1759   -1.2987    1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312   -2.6135    1.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206   -3.3822    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782   -4.7083    0.7185 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598   -2.8379   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931   -1.4839   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445   -0.0515    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048   -0.6117    0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0005    0.2361    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5158    0.3886   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222    0.6178   -2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826    1.6124   -2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8899    1.4551    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458   -0.6981    2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944   -3.0766    2.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9762   -3.3905   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3580   -1.1016   -1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849   -0.2170    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -1.2384    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
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 18 19  2  0
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 21 22  1  0
 21 23  1  0
 23 24  2  0
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 25 26  2  0
 26  5  1  0
 17  9  1  0
 24 18  1  0
  1 27  1  0
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  6 29  1  0
  7 30  1  0
 16 31  1  0
 19 32  1  0
 20 33  1  0
 23 34  1  0
 24 35  1  0
 25 36  1  0
 26 37  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.564  -4.680   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       0.088  -3.215   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.377  -2.739   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.521  -3.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.986  -3.294   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.306  -1.788   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.162  -0.757   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.697  -1.233   0.000  0.00  0.00           C+0
HETATM   18  S   UNK     0      -5.771  -1.312   0.000  0.00  0.00           S+0
HETATM   19  O   UNK     0      -7.235  -0.836   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.247  -2.776   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      -5.295   0.153   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
HETATM   23  F   UNK     0       3.914  -7.172   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0       1.763  -6.831   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0       4.255  -5.021   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0       1.334   3.850   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10    7   12                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22    9   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26    3                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0254349
HETATM    1  N1  UNL     1       6.102  -0.175   0.134  1.00  0.00           N  
HETATM    2  S1  UNL     1       4.833  -1.130  -0.463  1.00  0.00           S  
HETATM    3  O1  UNL     1       4.852  -2.428   0.342  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.101  -1.532  -1.912  1.00  0.00           O  
HETATM    5  C1  UNL     1       3.254  -0.389  -0.380  1.00  0.00           C  
HETATM    6  C2  UNL     1       2.761   0.422  -1.383  1.00  0.00           C  
HETATM    7  C3  UNL     1       1.489   0.979  -1.315  1.00  0.00           C  
HETATM    8  C4  UNL     1       0.644   0.757  -0.242  1.00  0.00           C  
HETATM    9  N2  UNL     1      -0.646   1.326  -0.151  1.00  0.00           N  
HETATM   10  N3  UNL     1      -0.909   2.632  -0.255  1.00  0.00           N  
HETATM   11  C5  UNL     1      -2.216   2.843  -0.089  1.00  0.00           C  
HETATM   12  C6  UNL     1      -2.999   4.126  -0.122  1.00  0.00           C  
HETATM   13  F1  UNL     1      -2.204   5.164  -0.483  1.00  0.00           F  
HETATM   14  F2  UNL     1      -4.070   3.947  -1.005  1.00  0.00           F  
HETATM   15  F3  UNL     1      -3.566   4.258   1.142  1.00  0.00           F  
HETATM   16  C7  UNL     1      -2.826   1.634   0.130  1.00  0.00           C  
HETATM   17  C8  UNL     1      -1.788   0.684   0.084  1.00  0.00           C  
HETATM   18  C9  UNL     1      -2.105  -0.721   0.298  1.00  0.00           C  
HETATM   19  C10 UNL     1      -2.176  -1.299   1.542  1.00  0.00           C  
HETATM   20  C11 UNL     1      -2.531  -2.614   1.691  1.00  0.00           C  
HETATM   21  C12 UNL     1      -2.821  -3.382   0.593  1.00  0.00           C  
HETATM   22  F4  UNL     1      -3.178  -4.708   0.718  1.00  0.00           F  
HETATM   23  C13 UNL     1      -2.760  -2.838  -0.667  1.00  0.00           C  
HETATM   24  C14 UNL     1      -2.393  -1.484  -0.800  1.00  0.00           C  
HETATM   25  C15 UNL     1       1.144  -0.051   0.752  1.00  0.00           C  
HETATM   26  C16 UNL     1       2.405  -0.612   0.696  1.00  0.00           C  
HETATM   27  H1  UNL     1       6.000   0.236   1.040  1.00  0.00           H  
HETATM   28  H2  UNL     1       6.516   0.389  -0.621  1.00  0.00           H  
HETATM   29  H3  UNL     1       3.422   0.618  -2.247  1.00  0.00           H  
HETATM   30  H4  UNL     1       1.183   1.612  -2.157  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.890   1.455   0.304  1.00  0.00           H  
HETATM   32  H6  UNL     1      -1.946  -0.698   2.421  1.00  0.00           H  
HETATM   33  H7  UNL     1      -2.594  -3.077   2.682  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.976  -3.390  -1.542  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.358  -1.102  -1.819  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.485  -0.217   1.591  1.00  0.00           H  
HETATM   37  H11 UNL     1       2.761  -1.238   1.492  1.00  0.00           H  
CONECT    1    2   27   28
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6    6   26
CONECT    6    7   29
CONECT    7    8    8   30
CONECT    8    9   25
CONECT    9   10   17
CONECT   10   11   11
CONECT   11   12   16
CONECT   12   13   14   15
CONECT   16   17   17   31
CONECT   17   18
CONECT   18   19   19   24
CONECT   19   20   32
CONECT   20   21   21   33
CONECT   21   22   23
CONECT   23   24   24   34
CONECT   24   35
CONECT   25   26   26   36
CONECT   26   37
END

HMDB0254349
     RDKit          3D
Mavacoxib
 37 39  0  0  0  0  0  0  0  0999 V2000
    6.1025   -0.1745    0.1345 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8331   -1.1296   -0.4632 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.8522   -2.4281    0.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1013   -1.5316   -1.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540   -0.3888   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609    0.4218   -1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888    0.9790   -1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6439    0.7570   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456    1.3264   -0.1512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9087    2.6322   -0.2545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159    2.8431   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994    4.1256   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045    5.1645   -0.4833 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0700    3.9474   -1.0054 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5664    4.2580    1.1420 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263    1.6338    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882    0.6842    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045   -0.7206    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1759   -1.2987    1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312   -2.6135    1.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206   -3.3822    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782   -4.7083    0.7185 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598   -2.8379   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931   -1.4839   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445   -0.0515    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048   -0.6117    0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0005    0.2361    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5158    0.3886   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222    0.6178   -2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826    1.6124   -2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8899    1.4551    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458   -0.6981    2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944   -3.0766    2.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9762   -3.3905   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3580   -1.1016   -1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849   -0.2170    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -1.2384    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 11 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
  8 25  1  0
 25 26  2  0
 26  5  1  0
 17  9  1  0
 24 18  1  0
  1 27  1  0
  1 28  1  0
  6 29  1  0
  7 30  1  0
 16 31  1  0
 19 32  1  0
 20 33  1  0
 23 34  1  0
 24 35  1  0
 25 36  1  0
 26 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Mavacoxibum	ChEBI
PHA 739,521	ChEBI
PHA-739521	ChEBI
4-(5-(4-Fluorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide	HMDB

Chemical Formula

C₁₆H₁₁F₄N₃O₂S

Average Molecular Weight

385.34

Monoisotopic Molecular Weight

385.050810432

IUPAC Name

4-[5-(4-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide

Traditional Name

mavacoxib

CAS Registry Number

Not Available

SMILES

NS(=O)(=O)C1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(F)C=C1)C(F)(F)F

InChI Identifier

InChI=1S/C16H11F4N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)

InChI Key

TTZNQDOUNXBMJV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Phenylpyrazole
Benzenesulfonamide
Benzenesulfonyl group
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Organosulfonic acid amide
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Azacycle
Organosulfur compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl fluoride
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alkyl halide
Organic nitrogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organofluorine compound (CHEBI:76207 )
pyrazoles (CHEBI:76207 )
sulfonamide (CHEBI:76207 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.83	ALOGPS
logP	3.64	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	10.7	ChemAxon
pKa (Strongest Basic)	0.077	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	87.41 m³·mol⁻¹	ChemAxon
Polarizability	32.96 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
DeepCCS	[M+H]+	176.485	30932474
DeepCCS	[M-H]-	174.127	30932474
DeepCCS	[M-2H]-	207.712	30932474
DeepCCS	[M+Na]+	182.815	30932474
AllCCS	[M+H]+	182.6	32859911
AllCCS	[M+H-H2O]+	179.7	32859911
AllCCS	[M+NH4]+	185.4	32859911
AllCCS	[M+Na]+	186.2	32859911
AllCCS	[M-H]-	174.1	32859911
AllCCS	[M+Na-2H]-	173.1	32859911
AllCCS	[M+HCOO]-	172.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mavacoxib	NS(=O)(=O)C1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(F)C=C1)C(F)(F)F	4156.9	Standard polar	33892256
Mavacoxib	NS(=O)(=O)C1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(F)C=C1)C(F)(F)F	2806.7	Standard non polar	33892256
Mavacoxib	NS(=O)(=O)C1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(F)C=C1)C(F)(F)F	2725.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mavacoxib,1TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)C=C2C2=CC=C(F)C=C2)C=C1	2745.4	Semi standard non polar	33892256
Mavacoxib,1TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)C=C2C2=CC=C(F)C=C2)C=C1	2806.5	Standard non polar	33892256
Mavacoxib,1TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)C=C2C2=CC=C(F)C=C2)C=C1	3368.5	Standard polar	33892256
Mavacoxib,2TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)C=C2C2=CC=C(F)C=C2)C=C1	2764.7	Semi standard non polar	33892256
Mavacoxib,2TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)C=C2C2=CC=C(F)C=C2)C=C1	2969.4	Standard non polar	33892256
Mavacoxib,2TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)C=C2C2=CC=C(F)C=C2)C=C1	3306.6	Standard polar	33892256
Mavacoxib,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)C=C2C2=CC=C(F)C=C2)C=C1	2993.3	Semi standard non polar	33892256
Mavacoxib,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)C=C2C2=CC=C(F)C=C2)C=C1	3042.5	Standard non polar	33892256
Mavacoxib,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)C=C2C2=CC=C(F)C=C2)C=C1	3365.7	Standard polar	33892256
Mavacoxib,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)C=C2C2=CC=C(F)C=C2)C=C1	3282.4	Semi standard non polar	33892256
Mavacoxib,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)C=C2C2=CC=C(F)C=C2)C=C1	3402.9	Standard non polar	33892256
Mavacoxib,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)C=C2C2=CC=C(F)C=C2)C=C1	3335.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mavacoxib GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xr-1759000000-4a5954b81545be15d73f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mavacoxib 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 - Mavacoxib 10V, Positive-QTOF	splash10-000i-0009000000-93db0270308b80395089	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mavacoxib 20V, Positive-QTOF	splash10-000i-0009000000-74bcbaabd2a3a1e8d7e4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mavacoxib 40V, Positive-QTOF	splash10-001i-0489000000-58549e1170368ed3d63e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mavacoxib 10V, Negative-QTOF	splash10-001i-0009000000-0782cb202e93036e4dd8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mavacoxib 20V, Negative-QTOF	splash10-00lr-4009000000-26a8ac11fd01521bfbba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mavacoxib 40V, Negative-QTOF	splash10-014i-9001000000-a5ba0faa82ff858e327f	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8018804

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Mavacoxib

METLIN ID

Not Available

PubChem Compound

9843089

PDB ID

Not Available

ChEBI ID

76207

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Mavacoxib (HMDB0254349)

MOL for HMDB0254349 (Mavacoxib)

3D MOL for HMDB0254349 (Mavacoxib)

3D SDF for HMDB0254349 (Mavacoxib)

3D-SDF for HMDB0254349 (Mavacoxib)

PDB for HMDB0254349 (Mavacoxib)

3D PDB for HMDB0254349 (Mavacoxib)

SMILES for HMDB0254349 (Mavacoxib)

INCHI for HMDB0254349 (Mavacoxib)

Structure for HMDB0254349 (Mavacoxib)

3D Structure for HMDB0254349 (Mavacoxib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra