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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:37:15 UTC

Update Date

2021-09-26 22:52:13 UTC

HMDB ID

HMDB0244466

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione

Description

2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione, also known as GKT-831 or setanaxib, belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. Based on a literature review very few articles have been published on 2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(2-chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1h-pyrazolo[4,3-c]pyridine-3,6(2h,5h)-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione 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


  Mrv1652309102123372D          

 28 31  0  0  0  0            999 V2000
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    4.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.9519    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0244466
     RDKit          3D
2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyr...
 47 50  0  0  0  0  0  0  0  0999 V2000
   -3.7107   -0.2083   -2.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220    0.8254   -1.7049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9348    1.8182   -1.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716    0.8901   -0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758    1.8855    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416    1.9421    1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820    0.9765    1.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -0.0509    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086   -1.0587    1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -0.9254    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    0.0769    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210    1.1260   -0.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -0.3044   -0.0160 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739    0.4720   -0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1197    1.7832   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775    2.5472   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.0133   -1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6381    0.7118   -2.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656   -0.0334   -1.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755   -1.7021   -2.1523 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -1.5078    0.5442 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -1.8887    1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112   -3.0384    1.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845   -3.1563    2.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632   -4.1966    2.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307   -2.1872    1.8200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855   -2.3917    2.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945   -0.0534   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888   -1.1970   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413   -0.1055   -3.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670   -0.2777   -3.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5311    1.6151   -2.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5708    1.8632   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470    2.7989   -2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519    2.6298    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8200    2.7321    2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786    0.9763    2.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358    2.2542    0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676    3.5909   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284    2.6152   -2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2255    0.2491   -3.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9708   -2.0097    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223   -3.8320    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6483   -1.4473    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -2.8716    3.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189   -3.1214    1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509   -0.8275   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
  8 28  2  0
 28  4  1  0
 26  9  1  0
 22 10  1  0
 19 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 21 42  1  0
 23 43  1  0
 27 44  1  0
 27 45  1  0
 27 46  1  0
 28 47  1  0
M  END


  Mrv1652309102123372D          

 28 31  0  0  0  0            999 V2000
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    4.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.9519    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244466

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1=CC=CC(=C1)C1=C2C(NN(C2=O)C2=CC=CC=C2Cl)=CC(=O)N1C

> <INCHI_IDENTIFIER>
InChI=1S/C21H19ClN4O2/c1-24(2)14-8-6-7-13(11-14)20-19-16(12-18(27)25(20)3)23-26(21(19)28)17-10-5-4-9-15(17)22/h4-12,23H,1-3H3

> <INCHI_KEY>
RGYQPQARIQKJKH-UHFFFAOYSA-N

> <FORMULA>
C21H19ClN4O2

> <MOLECULAR_WEIGHT>
394.86

> <EXACT_MASS>
394.1196536

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
41.083575116582594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-1H,2H,3H,5H,6H-pyrazolo[4,3-c]pyridine-3,6-dione

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.0666980061961686

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.566236947344309

> <JCHEM_PKA_STRONGEST_BASIC>
4.416195611214404

> <JCHEM_POLAR_SURFACE_AREA>
55.89000000000001

> <JCHEM_REFRACTIVITY>
122.7968

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244466
     RDKit          3D
2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyr...
 47 50  0  0  0  0  0  0  0  0999 V2000
   -3.7107   -0.2083   -2.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220    0.8254   -1.7049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9348    1.8182   -1.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716    0.8901   -0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758    1.8855    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416    1.9421    1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820    0.9765    1.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -0.0509    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086   -1.0587    1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -0.9254    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    0.0769    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210    1.1260   -0.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -0.3044   -0.0160 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739    0.4720   -0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1197    1.7832   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775    2.5472   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.0133   -1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6381    0.7118   -2.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656   -0.0334   -1.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755   -1.7021   -2.1523 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -1.5078    0.5442 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -1.8887    1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112   -3.0384    1.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845   -3.1563    2.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632   -4.1966    2.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307   -2.1872    1.8200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855   -2.3917    2.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945   -0.0534   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888   -1.1970   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413   -0.1055   -3.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670   -0.2777   -3.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5311    1.6151   -2.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5708    1.8632   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470    2.7989   -2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519    2.6298    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8200    2.7321    2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786    0.9763    2.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358    2.2542    0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676    3.5909   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284    2.6152   -2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2255    0.2491   -3.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9708   -2.0097    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223   -3.8320    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6483   -1.4473    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -2.8716    3.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189   -3.1214    1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509   -0.8275   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
  8 28  2  0
 28  4  1  0
 26  9  1  0
 22 10  1  0
 19 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 21 42  1  0
 23 43  1  0
 27 44  1  0
 27 45  1  0
 27 46  1  0
 28 47  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       6.258   3.613   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.591   1.303   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   6.693   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590   8.233   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924   9.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.257   9.003   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.257  10.543   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.923   8.233   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.650   5.553   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       1.220   2.843   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.630   1.509   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.400   2.843   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.630   4.177   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.090   4.177   0.000  0.00  0.00           C+0
HETATM   28 Cl   UNK     0      -0.320   5.510   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   21                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    2    9                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   11   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    7   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20    6                                                       
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0244466
HETATM    1  C1  UNL     1      -3.711  -0.208  -2.687  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.922   0.825  -1.705  1.00  0.00           N  
HETATM    3  C2  UNL     1      -4.935   1.818  -1.970  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.172   0.890  -0.504  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.376   1.885   0.440  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.642   1.942   1.606  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.682   0.977   1.826  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.428  -0.051   0.916  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.409  -1.059   1.172  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.907  -0.925   0.780  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.575   0.077   0.110  1.00  0.00           C  
HETATM   12  O1  UNL     1       1.021   1.126  -0.281  1.00  0.00           O  
HETATM   13  N2  UNL     1       2.867  -0.304  -0.016  1.00  0.00           N  
HETATM   14  C11 UNL     1       3.874   0.472  -0.656  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.120   1.783  -0.295  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.077   2.547  -0.892  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.849   2.013  -1.901  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.638   0.712  -2.291  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.666  -0.033  -1.672  1.00  0.00           C  
HETATM   20 CL1  UNL     1       4.376  -1.702  -2.152  1.00  0.00          CL  
HETATM   21  N3  UNL     1       3.054  -1.508   0.544  1.00  0.00           N  
HETATM   22  C17 UNL     1       1.861  -1.889   1.030  1.00  0.00           C  
HETATM   23  C18 UNL     1       1.511  -3.038   1.696  1.00  0.00           C  
HETATM   24  C19 UNL     1       0.185  -3.156   2.082  1.00  0.00           C  
HETATM   25  O2  UNL     1      -0.163  -4.197   2.692  1.00  0.00           O  
HETATM   26  N4  UNL     1      -0.731  -2.187   1.820  1.00  0.00           N  
HETATM   27  C20 UNL     1      -2.086  -2.392   2.257  1.00  0.00           C  
HETATM   28  C21 UNL     1      -2.194  -0.053  -0.231  1.00  0.00           C  
HETATM   29  H1  UNL     1      -3.689  -1.197  -2.148  1.00  0.00           H  
HETATM   30  H2  UNL     1      -2.741  -0.105  -3.216  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.567  -0.278  -3.383  1.00  0.00           H  
HETATM   32  H4  UNL     1      -5.531   1.615  -2.858  1.00  0.00           H  
HETATM   33  H5  UNL     1      -5.571   1.863  -1.038  1.00  0.00           H  
HETATM   34  H6  UNL     1      -4.447   2.799  -2.086  1.00  0.00           H  
HETATM   35  H7  UNL     1      -4.152   2.630   0.216  1.00  0.00           H  
HETATM   36  H8  UNL     1      -2.820   2.732   2.331  1.00  0.00           H  
HETATM   37  H9  UNL     1      -1.079   0.976   2.726  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.536   2.254   0.499  1.00  0.00           H  
HETATM   39  H11 UNL     1       5.268   3.591  -0.600  1.00  0.00           H  
HETATM   40  H12 UNL     1       6.628   2.615  -2.396  1.00  0.00           H  
HETATM   41  H13 UNL     1       6.226   0.249  -3.086  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.971  -2.010   0.571  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.222  -3.832   1.920  1.00  0.00           H  
HETATM   44  H16 UNL     1      -2.648  -1.447   2.392  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.067  -2.872   3.275  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.619  -3.121   1.610  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.051  -0.827  -0.988  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4
CONECT    3   32   33   34
CONECT    4    5    5   28
CONECT    5    6   35
CONECT    6    7    7   36
CONECT    7    8   37
CONECT    8    9   28   28
CONECT    9   10   10   26
CONECT   10   11   22
CONECT   11   12   12   13
CONECT   13   14   21
CONECT   14   15   15   19
CONECT   15   16   38
CONECT   16   17   17   39
CONECT   17   18   40
CONECT   18   19   19   41
CONECT   19   20
CONECT   21   22   42
CONECT   22   23   23
CONECT   23   24   43
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   44   45   46
CONECT   28   47
END

HMDB0244466
     RDKit          3D
2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyr...
 47 50  0  0  0  0  0  0  0  0999 V2000
   -3.7107   -0.2083   -2.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220    0.8254   -1.7049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9348    1.8182   -1.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716    0.8901   -0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758    1.8855    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416    1.9421    1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820    0.9765    1.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -0.0509    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086   -1.0587    1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -0.9254    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    0.0769    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210    1.1260   -0.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -0.3044   -0.0160 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739    0.4720   -0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1197    1.7832   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775    2.5472   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.0133   -1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6381    0.7118   -2.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656   -0.0334   -1.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755   -1.7021   -2.1523 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -1.5078    0.5442 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -1.8887    1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112   -3.0384    1.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845   -3.1563    2.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632   -4.1966    2.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307   -2.1872    1.8200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855   -2.3917    2.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945   -0.0534   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888   -1.1970   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413   -0.1055   -3.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670   -0.2777   -3.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5311    1.6151   -2.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5708    1.8632   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470    2.7989   -2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519    2.6298    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8200    2.7321    2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786    0.9763    2.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358    2.2542    0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676    3.5909   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284    2.6152   -2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2255    0.2491   -3.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9708   -2.0097    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223   -3.8320    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6483   -1.4473    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -2.8716    3.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189   -3.1214    1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509   -0.8275   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
  8 28  2  0
 28  4  1  0
 26  9  1  0
 22 10  1  0
 19 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 21 42  1  0
 23 43  1  0
 27 44  1  0
 27 45  1  0
 27 46  1  0
 28 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo(4,3-c)pyridine-3,6(2H,5H)-dione	HMDB
GKT-831	HMDB
Setanaxib	HMDB

Chemical Formula

C₂₁H₁₉ClN₄O₂

Average Molecular Weight

394.86

Monoisotopic Molecular Weight

394.1196536

IUPAC Name

2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-1H,2H,3H,5H,6H-pyrazolo[4,3-c]pyridine-3,6-dione

Traditional Name

2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione

CAS Registry Number

Not Available

SMILES

CN(C)C1=CC=CC(=C1)C1=C2C(NN(C2=O)C2=CC=CC=C2Cl)=CC(=O)N1C

InChI Identifier

InChI=1S/C21H19ClN4O2/c1-24(2)14-8-6-7-13(11-14)20-19-16(12-18(27)25(20)3)23-26(21(19)28)17-10-5-4-9-15(17)22/h4-12,23H,1-3H3

InChI Key

RGYQPQARIQKJKH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Phenylpyridines

Direct Parent

Phenylpyridines

Alternative Parents

Substituents

2-phenylpyridine
Phenylpyrazole
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Chlorobenzene
Halobenzene
Pyridinone
Aryl halide
Monocyclic benzene moiety
Pyrazolinone
Aryl chloride
Benzenoid
Vinylogous amide
Pyrazole
Azole
Heteroaromatic compound
Tertiary amine
Lactam
Azacycle
Organohalogen compound
Organonitrogen compound
Amine
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organochloride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	2.87	ALOGPS
logP	2.07	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	5.57	ChemAxon
pKa (Strongest Basic)	4.42	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.89 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	122.8 m³·mol⁻¹	ChemAxon
Polarizability	41.08 Å³	ChemAxon
Number of Rings	4	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]+	176.568	30932474
DeepCCS	[M-H]-	174.21	30932474
DeepCCS	[M-2H]-	208.316	30932474
DeepCCS	[M+Na]+	183.358	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione	CN(C)C1=CC=CC(=C1)C1=C2C(NN(C2=O)C2=CC=CC=C2Cl)=CC(=O)N1C	4215.4	Standard polar	33892256
2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione	CN(C)C1=CC=CC(=C1)C1=C2C(NN(C2=O)C2=CC=CC=C2Cl)=CC(=O)N1C	3446.1	Standard non polar	33892256
2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione	CN(C)C1=CC=CC(=C1)C1=C2C(NN(C2=O)C2=CC=CC=C2Cl)=CC(=O)N1C	3739.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione,1TMS,isomer #1	CN(C)C1=CC=CC(C2=C3C(=O)N(C4=CC=CC=C4Cl)N([Si](C)(C)C)C3=CC(=O)N2C)=C1	3435.4	Semi standard non polar	33892256
2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione,1TMS,isomer #1	CN(C)C1=CC=CC(C2=C3C(=O)N(C4=CC=CC=C4Cl)N([Si](C)(C)C)C3=CC(=O)N2C)=C1	3231.4	Standard non polar	33892256
2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione,1TMS,isomer #1	CN(C)C1=CC=CC(C2=C3C(=O)N(C4=CC=CC=C4Cl)N([Si](C)(C)C)C3=CC(=O)N2C)=C1	4258.6	Standard polar	33892256
2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione,1TBDMS,isomer #1	CN(C)C1=CC=CC(C2=C3C(=O)N(C4=CC=CC=C4Cl)N([Si](C)(C)C(C)(C)C)C3=CC(=O)N2C)=C1	3593.1	Semi standard non polar	33892256
2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione,1TBDMS,isomer #1	CN(C)C1=CC=CC(C2=C3C(=O)N(C4=CC=CC=C4Cl)N([Si](C)(C)C(C)(C)C)C3=CC(=O)N2C)=C1	3440.5	Standard non polar	33892256
2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione,1TBDMS,isomer #1	CN(C)C1=CC=CC(C2=C3C(=O)N(C4=CC=CC=C4Cl)N([Si](C)(C)C(C)(C)C)C3=CC(=O)N2C)=C1	4237.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-0179000000-8af3e6ec0dd44a2b3d51	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione 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 - 2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione 10V, Positive-QTOF	splash10-0002-0009000000-b4105ff73ca65dae224e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione 20V, Positive-QTOF	splash10-0002-0009000000-cc98add045d0ae0b29b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione 40V, Positive-QTOF	splash10-0006-0129000000-d590d931cfdac0fe412d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione 10V, Negative-QTOF	splash10-0006-0009000000-dcd912542fcdec52b794	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione 20V, Negative-QTOF	splash10-0006-3009000000-838affdf3f3d28e82617	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione 40V, Negative-QTOF	splash10-001i-9054000000-7d84aaf45ff946d3c4a8	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

29785291

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

58496428

PDB ID

Not Available

ChEBI ID

Not Available

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 2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione (HMDB0244466)

MOL for HMDB0244466 (2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione)

3D MOL for HMDB0244466 (2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione)

3D SDF for HMDB0244466 (2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione)

3D-SDF for HMDB0244466 (2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione)

PDB for HMDB0244466 (2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione)

3D PDB for HMDB0244466 (2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione)

SMILES for HMDB0244466 (2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione)

INCHI for HMDB0244466 (2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione)

Structure for HMDB0244466 (2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione)

3D Structure for HMDB0244466 (2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra