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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:06:25 UTC

Update Date

2021-09-26 23:05:54 UTC

HMDB ID

HMDB0252956

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide

Description

1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide, also known as GSK 343, belongs to the class of organic compounds known as pyridinylpiperazines. Pyridinylpiperazines are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring. Based on a literature review a significant number of articles have been published on 1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-isopropyl-n-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1h-indazole-4-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide 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

  Mrv1652309112113062D          

 40 44  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 34 37  1  0  0  0  0
 20 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END

HMDB0252956
     RDKit          3D
1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-...
 79 83  0  0  0  0  0  0  0  0999 V2000
   -7.8598    1.8685   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2007    1.9251   -1.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8814    1.8309   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0919    2.9772   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289    3.4864    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3833    4.7286    1.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729    2.8085    0.7622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7259    1.6667    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751    1.1691    0.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629    1.1410   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6328   -7.5335    2.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110   -5.7543    3.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5547   -0.6877   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6319    2.7044   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0153    6.0039    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5020    4.9081    1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
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 11 12  1  0
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 29 30  1  0
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 11  4  2  0
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 31 19  1  0
 37 33  1  0
 30 24  1  0
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 35 72  1  0
 38 73  1  0
 39 74  1  0
 39 75  1  0
 39 76  1  0
 40 77  1  0
 40 78  1  0
 40 79  1  0
M  END

  Mrv1652309112113062D          

 40 44  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    2.0361    0.0000 C   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
 23 25  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
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 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 34 37  1  0  0  0  0
 20 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252956

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=C(CNC(=O)C2=C3C=NN(C(C)C)C3=CC(=C2)C2=CC(=NC=C2)N2CCN(C)CC2)C(=O)NC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H39N7O2/c1-6-7-23-14-21(4)35-31(40)26(23)18-33-30(39)25-15-24(16-28-27(25)19-34-38(28)20(2)3)22-8-9-32-29(17-22)37-12-10-36(5)11-13-37/h8-9,14-17,19-20H,6-7,10-13,18H2,1-5H3,(H,33,39)(H,35,40)

> <INCHI_KEY>
ULNXAWLQFZMIHX-UHFFFAOYSA-N

> <FORMULA>
C31H39N7O2

> <MOLECULAR_WEIGHT>
541.7

> <EXACT_MASS>
541.316523524

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
62.676826661878245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl]-6-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-1-(propan-2-yl)-1H-indazole-4-carboxamide

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
3.231646610333334

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.098724073155601

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.633726944496765

> <JCHEM_PKA_STRONGEST_BASIC>
7.638686046006115

> <JCHEM_POLAR_SURFACE_AREA>
95.39

> <JCHEM_REFRACTIVITY>
173.422

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isopropyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-6-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]indazole-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252956
     RDKit          3D
1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-...
 79 83  0  0  0  0  0  0  0  0999 V2000
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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       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       8.002  -3.080   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -2.370   0.770   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      -1.465   2.016   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       6.668   3.850   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       5.335   6.160   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       5.335   9.240   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.941   3.481   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.910   4.625   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.447   3.801   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9                                                            
CONECT   12    5   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   24                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   38                                                  
CONECT   21   20   17   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   16                                                       
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   27   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   34                                                            
CONECT   38   20   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

COMPND    HMDB0252956
HETATM    1  C1  UNL     1      -7.860   1.869  -0.484  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.201   1.925  -1.833  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.867   1.252  -1.820  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.881   1.831  -0.898  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.092   2.977  -0.168  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.129   3.486   0.682  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.383   4.729   1.461  1.00  0.00           C  
HETATM    8  N1  UNL     1      -2.973   2.809   0.762  1.00  0.00           N  
HETATM    9  C8  UNL     1      -2.726   1.667   0.052  1.00  0.00           C  
HETATM   10  O1  UNL     1      -1.575   1.169   0.253  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.663   1.141  -0.796  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.422  -0.064  -1.610  1.00  0.00           C  
HETATM   13  N2  UNL     1      -2.188  -0.746  -1.386  1.00  0.00           N  
HETATM   14  C11 UNL     1      -1.905  -1.470  -0.200  1.00  0.00           C  
HETATM   15  O2  UNL     1      -2.796  -1.519   0.687  1.00  0.00           O  
HETATM   16  C12 UNL     1      -0.637  -2.150   0.025  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.572  -1.636  -0.386  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.793  -2.269  -0.181  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.041  -1.656  -0.643  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.141  -2.368  -1.058  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.305  -1.759  -1.485  1.00  0.00           C  
HETATM   22  N3  UNL     1       5.368  -0.413  -1.496  1.00  0.00           N  
HETATM   23  C18 UNL     1       4.307   0.331  -1.095  1.00  0.00           C  
HETATM   24  N4  UNL     1       4.450   1.740  -1.136  1.00  0.00           N  
HETATM   25  C19 UNL     1       3.381   2.565  -0.623  1.00  0.00           C  
HETATM   26  C20 UNL     1       3.880   3.943  -0.242  1.00  0.00           C  
HETATM   27  N5  UNL     1       5.238   3.942   0.193  1.00  0.00           N  
HETATM   28  C21 UNL     1       5.638   5.113   0.899  1.00  0.00           C  
HETATM   29  C22 UNL     1       6.178   3.463  -0.783  1.00  0.00           C  
HETATM   30  C23 UNL     1       5.617   2.398  -1.673  1.00  0.00           C  
HETATM   31  C24 UNL     1       3.141  -0.283  -0.668  1.00  0.00           C  
HETATM   32  C25 UNL     1       1.769  -3.479   0.472  1.00  0.00           C  
HETATM   33  C26 UNL     1       0.590  -4.037   0.904  1.00  0.00           C  
HETATM   34  C27 UNL     1      -0.593  -3.371   0.678  1.00  0.00           C  
HETATM   35  C28 UNL     1      -1.601  -4.148   1.210  1.00  0.00           C  
HETATM   36  N6  UNL     1      -1.023  -5.224   1.725  1.00  0.00           N  
HETATM   37  N7  UNL     1       0.288  -5.191   1.560  1.00  0.00           N  
HETATM   38  C29 UNL     1       1.283  -6.150   1.968  1.00  0.00           C  
HETATM   39  C30 UNL     1       0.633  -7.533   2.028  1.00  0.00           C  
HETATM   40  C31 UNL     1       1.811  -5.754   3.327  1.00  0.00           C  
HETATM   41  H1  UNL     1      -8.696   1.140  -0.535  1.00  0.00           H  
HETATM   42  H2  UNL     1      -7.195   1.488   0.321  1.00  0.00           H  
HETATM   43  H3  UNL     1      -8.338   2.838  -0.217  1.00  0.00           H  
HETATM   44  H4  UNL     1      -7.841   1.373  -2.553  1.00  0.00           H  
HETATM   45  H5  UNL     1      -7.157   2.963  -2.237  1.00  0.00           H  
HETATM   46  H6  UNL     1      -5.437   1.283  -2.842  1.00  0.00           H  
HETATM   47  H7  UNL     1      -6.050   0.194  -1.487  1.00  0.00           H  
HETATM   48  H8  UNL     1      -6.034   3.493  -0.264  1.00  0.00           H  
HETATM   49  H9  UNL     1      -4.148   5.647   0.886  1.00  0.00           H  
HETATM   50  H10 UNL     1      -5.437   4.709   1.822  1.00  0.00           H  
HETATM   51  H11 UNL     1      -3.751   4.680   2.375  1.00  0.00           H  
HETATM   52  H12 UNL     1      -2.250   3.193   1.403  1.00  0.00           H  
HETATM   53  H13 UNL     1      -3.475   0.220  -2.709  1.00  0.00           H  
HETATM   54  H14 UNL     1      -4.274  -0.793  -1.511  1.00  0.00           H  
HETATM   55  H15 UNL     1      -1.444  -0.725  -2.114  1.00  0.00           H  
HETATM   56  H16 UNL     1       0.555  -0.688  -0.894  1.00  0.00           H  
HETATM   57  H17 UNL     1       4.114  -3.445  -1.058  1.00  0.00           H  
HETATM   58  H18 UNL     1       6.172  -2.311  -1.813  1.00  0.00           H  
HETATM   59  H19 UNL     1       2.632   2.704  -1.429  1.00  0.00           H  
HETATM   60  H20 UNL     1       2.896   2.117   0.265  1.00  0.00           H  
HETATM   61  H21 UNL     1       3.671   4.665  -1.065  1.00  0.00           H  
HETATM   62  H22 UNL     1       3.259   4.292   0.614  1.00  0.00           H  
HETATM   63  H23 UNL     1       5.015   6.004   0.646  1.00  0.00           H  
HETATM   64  H24 UNL     1       6.701   5.300   0.720  1.00  0.00           H  
HETATM   65  H25 UNL     1       5.502   4.908   1.993  1.00  0.00           H  
HETATM   66  H26 UNL     1       7.143   3.170  -0.351  1.00  0.00           H  
HETATM   67  H27 UNL     1       6.409   4.346  -1.451  1.00  0.00           H  
HETATM   68  H28 UNL     1       6.410   1.606  -1.782  1.00  0.00           H  
HETATM   69  H29 UNL     1       5.429   2.753  -2.709  1.00  0.00           H  
HETATM   70  H30 UNL     1       2.286   0.294  -0.347  1.00  0.00           H  
HETATM   71  H31 UNL     1       2.709  -3.988   0.641  1.00  0.00           H  
HETATM   72  H32 UNL     1      -2.650  -3.861   1.173  1.00  0.00           H  
HETATM   73  H33 UNL     1       2.084  -6.150   1.191  1.00  0.00           H  
HETATM   74  H34 UNL     1       1.253  -8.224   2.618  1.00  0.00           H  
HETATM   75  H35 UNL     1       0.519  -7.903   0.976  1.00  0.00           H  
HETATM   76  H36 UNL     1      -0.367  -7.412   2.494  1.00  0.00           H  
HETATM   77  H37 UNL     1       1.440  -6.461   4.109  1.00  0.00           H  
HETATM   78  H38 UNL     1       2.923  -5.817   3.279  1.00  0.00           H  
HETATM   79  H39 UNL     1       1.512  -4.728   3.615  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   44   45
CONECT    3    4   46   47
CONECT    4    5   11   11
CONECT    5    6    6   48
CONECT    6    7    8
CONECT    7   49   50   51
CONECT    8    9   52
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   53   54
CONECT   13   14   55
CONECT   14   15   15   16
CONECT   16   17   17   34
CONECT   17   18   56
CONECT   18   19   32   32
CONECT   19   20   20   31
CONECT   20   21   57
CONECT   21   22   22   58
CONECT   22   23
CONECT   23   24   31   31
CONECT   24   25   30
CONECT   25   26   59   60
CONECT   26   27   61   62
CONECT   27   28   29
CONECT   28   63   64   65
CONECT   29   30   66   67
CONECT   30   68   69
CONECT   31   70
CONECT   32   33   71
CONECT   33   34   34   37
CONECT   34   35
CONECT   35   36   36   72
CONECT   36   37
CONECT   37   38
CONECT   38   39   40   73
CONECT   39   74   75   76
CONECT   40   77   78   79
END

HMDB0252956
     RDKit          3D
1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-...
 79 83  0  0  0  0  0  0  0  0999 V2000
   -7.8598    1.8685   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2007    1.9251   -1.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8666    1.2516   -1.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8814    1.8309   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0919    2.9772   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289    3.4864    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3833    4.7286    1.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729    2.8085    0.7622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7259    1.6667    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751    1.1691    0.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629    1.1410   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4215   -0.0642   -1.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878   -0.7462   -1.3859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050   -1.4703   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957   -1.5186    0.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371   -2.1498    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718   -1.6359   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931   -2.2695   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406   -1.6564   -0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1408   -2.3676   -1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3048   -1.7588   -1.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3681   -0.4129   -1.4960 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066    0.3313   -1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4500    1.7397   -1.1357 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812    2.5648   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804    3.9427   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2382    3.9417    0.1925 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6379    5.1125    0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1779    3.4630   -0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174    2.3976   -1.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -0.2827   -0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689   -3.4786    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904   -4.0372    0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928   -3.3707    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012   -4.1482    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227   -5.2242    1.7251 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882   -5.1906    1.5602 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831   -6.1499    1.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328   -7.5335    2.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110   -5.7543    3.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6962    1.1402   -0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1953    1.4880    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3383    2.8376   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8405    1.3729   -2.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1565    2.9633   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4371    1.2833   -2.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0499    0.1936   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0340    3.4930   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482    5.6467    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4374    4.7088    1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7513    4.6798    2.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2496    3.1934    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748    0.2202   -2.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2738   -0.7934   -1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443   -0.7245   -2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547   -0.6877   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1138   -3.4450   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721   -2.3114   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319    2.7044   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    2.1171    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713    4.6654   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587    4.2921    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153    6.0039    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7007    5.2995    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    4.9081    1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1435    3.1705   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4089    4.3457   -1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4096    1.6055   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285    2.7529   -2.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857    0.2936   -0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092   -3.9879    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497   -3.8613    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0841   -6.1501    1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530   -8.2236    2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192   -7.9028    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673   -7.4124    2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400   -6.4608    4.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226   -5.8170    3.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116   -4.7285    3.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 23 31  2  0
 18 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 11  4  2  0
 34 16  1  0
 31 19  1  0
 37 33  1  0
 30 24  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  5 48  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 17 56  1  0
 20 57  1  0
 21 58  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 35 72  1  0
 38 73  1  0
 39 74  1  0
 39 75  1  0
 39 76  1  0
 40 77  1  0
 40 78  1  0
 40 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
GSK 343	ChEBI
GSK-343	ChEBI

Chemical Formula

C₃₁H₃₉N₇O₂

Average Molecular Weight

541.7

Monoisotopic Molecular Weight

541.316523524

IUPAC Name

N-[(6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl]-6-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-1-(propan-2-yl)-1H-indazole-4-carboxamide

Traditional Name

1-isopropyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-6-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]indazole-4-carboxamide

CAS Registry Number

Not Available

SMILES

CCCC1=C(CNC(=O)C2=C3C=NN(C(C)C)C3=CC(=C2)C2=CC(=NC=C2)N2CCN(C)CC2)C(=O)NC(C)=C1

InChI Identifier

InChI=1S/C31H39N7O2/c1-6-7-23-14-21(4)35-31(40)26(23)18-33-30(39)25-15-24(16-28-27(25)19-34-38(28)20(2)3)22-8-9-32-29(17-22)37-12-10-36(5)11-13-37/h8-9,14-17,19-20H,6-7,10-13,18H2,1-5H3,(H,33,39)(H,35,40)

InChI Key

ULNXAWLQFZMIHX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinylpiperazines. Pyridinylpiperazines are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Pyridinylpiperazines

Alternative Parents

Substituents

4-phenylpyridine
Pyridinylpiperazine
N-arylpiperazine
Benzopyrazole
Indazole
Dialkylarylamine
Aminopyridine
Dihydropyridine
Pyridinone
Methylpyridine
N-methylpiperazine
N-alkylpiperazine
Imidolactam
Benzenoid
Hydropyridine
Pyridine
Azole
Heteroaromatic compound
Pyrazole
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Lactam
Carboxylic acid derivative
Azacycle
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Amine
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	3.85	ALOGPS
logP	3.23	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	11.63	ChemAxon
pKa (Strongest Basic)	7.64	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	95.39 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	173.42 m³·mol⁻¹	ChemAxon
Polarizability	62.68 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	232.563	30932474
DeepCCS	[M-H]-	230.168	30932474
DeepCCS	[M-2H]-	263.11	30932474
DeepCCS	[M+Na]+	238.476	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide	CCCC1=C(CNC(=O)C2=C3C=NN(C(C)C)C3=CC(=C2)C2=CC(=NC=C2)N2CCN(C)CC2)C(=O)NC(C)=C1	5055.4	Standard polar	33892256
1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide	CCCC1=C(CNC(=O)C2=C3C=NN(C(C)C)C3=CC(=C2)C2=CC(=NC=C2)N2CCN(C)CC2)C(=O)NC(C)=C1	4633.4	Standard non polar	33892256
1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide	CCCC1=C(CNC(=O)C2=C3C=NN(C(C)C)C3=CC(=C2)C2=CC(=NC=C2)N2CCN(C)CC2)C(=O)NC(C)=C1	5196.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide,1TMS,isomer #1	CCCC1=C(CN(C(=O)C2=CC(C3=CC=NC(N4CCN(C)CC4)=C3)=CC3=C2C=NN3C(C)C)[Si](C)(C)C)C(=O)[NH]C(C)=C1	4650.9	Semi standard non polar	33892256
1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide,1TMS,isomer #1	CCCC1=C(CN(C(=O)C2=CC(C3=CC=NC(N4CCN(C)CC4)=C3)=CC3=C2C=NN3C(C)C)[Si](C)(C)C)C(=O)[NH]C(C)=C1	4663.2	Standard non polar	33892256
1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide,1TMS,isomer #1	CCCC1=C(CN(C(=O)C2=CC(C3=CC=NC(N4CCN(C)CC4)=C3)=CC3=C2C=NN3C(C)C)[Si](C)(C)C)C(=O)[NH]C(C)=C1	5996.6	Standard polar	33892256
1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide,1TMS,isomer #2	CCCC1=C(CNC(=O)C2=CC(C3=CC=NC(N4CCN(C)CC4)=C3)=CC3=C2C=NN3C(C)C)C(=O)N([Si](C)(C)C)C(C)=C1	4784.7	Semi standard non polar	33892256
1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide,1TMS,isomer #2	CCCC1=C(CNC(=O)C2=CC(C3=CC=NC(N4CCN(C)CC4)=C3)=CC3=C2C=NN3C(C)C)C(=O)N([Si](C)(C)C)C(C)=C1	4698.0	Standard non polar	33892256
1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide,1TMS,isomer #2	CCCC1=C(CNC(=O)C2=CC(C3=CC=NC(N4CCN(C)CC4)=C3)=CC3=C2C=NN3C(C)C)C(=O)N([Si](C)(C)C)C(C)=C1	5998.9	Standard polar	33892256
1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide,2TMS,isomer #1	CCCC1=C(CN(C(=O)C2=CC(C3=CC=NC(N4CCN(C)CC4)=C3)=CC3=C2C=NN3C(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)=C1	4645.8	Semi standard non polar	33892256
1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide,2TMS,isomer #1	CCCC1=C(CN(C(=O)C2=CC(C3=CC=NC(N4CCN(C)CC4)=C3)=CC3=C2C=NN3C(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)=C1	4719.7	Standard non polar	33892256
1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide,2TMS,isomer #1	CCCC1=C(CN(C(=O)C2=CC(C3=CC=NC(N4CCN(C)CC4)=C3)=CC3=C2C=NN3C(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)=C1	5742.0	Standard polar	33892256
1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide,1TBDMS,isomer #1	CCCC1=C(CN(C(=O)C2=CC(C3=CC=NC(N4CCN(C)CC4)=C3)=CC3=C2C=NN3C(C)C)[Si](C)(C)C(C)(C)C)C(=O)[NH]C(C)=C1	4823.9	Semi standard non polar	33892256
1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide,1TBDMS,isomer #1	CCCC1=C(CN(C(=O)C2=CC(C3=CC=NC(N4CCN(C)CC4)=C3)=CC3=C2C=NN3C(C)C)[Si](C)(C)C(C)(C)C)C(=O)[NH]C(C)=C1	4855.7	Standard non polar	33892256
1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide,1TBDMS,isomer #1	CCCC1=C(CN(C(=O)C2=CC(C3=CC=NC(N4CCN(C)CC4)=C3)=CC3=C2C=NN3C(C)C)[Si](C)(C)C(C)(C)C)C(=O)[NH]C(C)=C1	6000.0	Standard polar	33892256
1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide,1TBDMS,isomer #2	CCCC1=C(CNC(=O)C2=CC(C3=CC=NC(N4CCN(C)CC4)=C3)=CC3=C2C=NN3C(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(C)=C1	4934.8	Semi standard non polar	33892256
1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide,1TBDMS,isomer #2	CCCC1=C(CNC(=O)C2=CC(C3=CC=NC(N4CCN(C)CC4)=C3)=CC3=C2C=NN3C(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(C)=C1	4902.5	Standard non polar	33892256
1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide,1TBDMS,isomer #2	CCCC1=C(CNC(=O)C2=CC(C3=CC=NC(N4CCN(C)CC4)=C3)=CC3=C2C=NN3C(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(C)=C1	5976.6	Standard polar	33892256
1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide,2TBDMS,isomer #1	CCCC1=C(CN(C(=O)C2=CC(C3=CC=NC(N4CCN(C)CC4)=C3)=CC3=C2C=NN3C(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(C)=C1	4947.3	Semi standard non polar	33892256
1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide,2TBDMS,isomer #1	CCCC1=C(CN(C(=O)C2=CC(C3=CC=NC(N4CCN(C)CC4)=C3)=CC3=C2C=NN3C(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(C)=C1	5109.6	Standard non polar	33892256
1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide,2TBDMS,isomer #1	CCCC1=C(CN(C(=O)C2=CC(C3=CC=NC(N4CCN(C)CC4)=C3)=CC3=C2C=NN3C(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(C)=C1	5741.5	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide 10V, Positive-QTOF	splash10-0006-0102090000-bd62ebeca4fee714267b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide 20V, Positive-QTOF	splash10-03di-0209120000-06dbb96cce27a6b23314	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide 40V, Positive-QTOF	splash10-03di-0329210000-c913c30e9217b83a3905	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide 10V, Negative-QTOF	splash10-0006-0000090000-e8e5b0569b13390cdc4b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide 20V, Negative-QTOF	splash10-0006-0303290000-0d06ca86d78bf92bf550	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide 40V, Negative-QTOF	splash10-001l-1409010000-21922f13b36b94b71fe2	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

28650741

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71268957

PDB ID

Not Available

ChEBI ID

167693

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 1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide (HMDB0252956)

MOL for HMDB0252956 (1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide)

3D MOL for HMDB0252956 (1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide)

3D SDF for HMDB0252956 (1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide)

3D-SDF for HMDB0252956 (1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide)

PDB for HMDB0252956 (1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide)

3D PDB for HMDB0252956 (1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide)

SMILES for HMDB0252956 (1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide)

INCHI for HMDB0252956 (1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide)

Structure for HMDB0252956 (1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide)

3D Structure for HMDB0252956 (1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra