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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:51:18 UTC

Update Date

2021-09-26 22:58:49 UTC

HMDB ID

HMDB0248505

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Apatinib

Description

Apatinib, also known as apatinib mesylate or rivoceranib, belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group. Based on a literature review a significant number of articles have been published on Apatinib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Apatinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Apatinib 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


  Mrv1652309112103512D          

 30 33  0  0  0  0            999 V2000
   -3.8616   -1.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866   -1.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9415   -1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2741   -0.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067   -1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6791    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0841    0.9091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891    0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8841    1.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0591    1.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392    0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6541    2.3466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0741    3.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    3.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691    3.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890    4.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840    5.2044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591    5.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391    4.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441    3.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9140    4.4770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190    3.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1439    3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5489    3.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3739    3.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7939    3.7323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3889    4.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5639    4.4597    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  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  3  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 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
M  END

HMDB0248505
     RDKit          3D
Apatinib
 53 56  0  0  0  0  0  0  0  0999 V2000
   -6.6765    1.6106   -2.5920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2299    0.9793   -1.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6783    0.1697   -0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1669    0.2139   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6531    1.3885   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981    1.5179    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991    0.4711   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741    0.6198    0.2971 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -0.0598   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180   -0.9398   -0.9252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    0.2686    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993    1.0108    1.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608    1.1757    2.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    0.6261    2.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729   -0.0794    1.0537 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271   -0.2619    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785   -0.9016   -0.9565 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684   -1.5490   -1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518   -0.7287   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362   -1.4352   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579   -0.7095    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5118    0.6352   -0.1522 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726    1.3265   -0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3404    0.6320   -1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621   -0.6904   -0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3410   -0.8183   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1987    0.6926    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5069   -0.0028    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5291   -1.1894   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1911   -1.2150   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3034    2.2249    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924    2.4445    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378    1.4246    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    1.4391    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306    1.7479    3.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5122    0.7839    2.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309   -0.9528   -1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687   -1.9695   -2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0557   -2.4277   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781   -2.5111   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3168   -1.2312    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5232    2.4048   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572    1.1063   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719   -1.4872   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364   -1.7334   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2844    1.7935    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4665    0.4472    1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3341    0.7200    0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5804   -0.3330    1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3112   -1.0169   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7430   -2.1363    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3247   -1.5728   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994   -1.9226   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  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  2  0
  7 25  1  0
 25 26  2  0
  3 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30  3  1  0
 26  4  1  0
 16 11  1  0
 24 19  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 29 50  1  0
 29 51  1  0
 30 52  1  0
 30 53  1  0
M  END


  Mrv1652309112103512D          

 30 33  0  0  0  0            999 V2000
   -3.8616   -1.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866   -1.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9415   -1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2741   -0.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067   -1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6791    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0841    0.9091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891    0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8841    1.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0591    1.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392    0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6541    2.3466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0741    3.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    3.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691    3.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890    4.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840    5.2044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591    5.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391    4.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441    3.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9140    4.4770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190    3.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1439    3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5489    3.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3739    3.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7939    3.7323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3889    4.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5639    4.4597    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  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  3  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 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
M  END
> <DATABASE_ID>
HMDB0248505

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(NC1=CC=C(C=C1)C1(CCCC1)C#N)C1=C(NCC2=CC=NC=C2)N=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H23N5O/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30)

> <INCHI_KEY>
WPEWQEMJFLWMLV-UHFFFAOYSA-N

> <FORMULA>
C24H23N5O

> <MOLECULAR_WEIGHT>
397.482

> <EXACT_MASS>
397.190260381

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.59908586319378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(1-cyanocyclopentyl)phenyl]-2-{[(pyridin-4-yl)methyl]amino}pyridine-3-carboxamide

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
4.291603706000001

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.580499442658454

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.452606150167103

> <JCHEM_PKA_STRONGEST_BASIC>
5.405376796606076

> <JCHEM_POLAR_SURFACE_AREA>
90.7

> <JCHEM_REFRACTIVITY>
119.15979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(1-cyanocyclopentyl)phenyl]-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248505
     RDKit          3D
Apatinib
 53 56  0  0  0  0  0  0  0  0999 V2000
   -6.6765    1.6106   -2.5920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2299    0.9793   -1.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6783    0.1697   -0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1669    0.2139   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6531    1.3885   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981    1.5179    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991    0.4711   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741    0.6198    0.2971 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -0.0598   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180   -0.9398   -0.9252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    0.2686    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993    1.0108    1.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608    1.1757    2.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    0.6261    2.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729   -0.0794    1.0537 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271   -0.2619    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785   -0.9016   -0.9565 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684   -1.5490   -1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518   -0.7287   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362   -1.4352   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579   -0.7095    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5118    0.6352   -0.1522 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726    1.3265   -0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3404    0.6320   -1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621   -0.6904   -0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3410   -0.8183   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1987    0.6926    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5069   -0.0028    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5291   -1.1894   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1911   -1.2150   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3034    2.2249    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924    2.4445    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378    1.4246    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    1.4391    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306    1.7479    3.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5122    0.7839    2.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309   -0.9528   -1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687   -1.9695   -2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0557   -2.4277   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781   -2.5111   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3168   -1.2312    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5232    2.4048   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572    1.1063   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719   -1.4872   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364   -1.7334   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2844    1.7935    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4665    0.4472    1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3341    0.7200    0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5804   -0.3330    1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3112   -1.0169   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7430   -2.1363    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3247   -1.5728   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994   -1.9226   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  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  2  0
  7 25  1  0
 25 26  2  0
  3 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30  3  1  0
 26  4  1  0
 16 11  1  0
 24 19  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 29 50  1  0
 29 51  1  0
 30 52  1  0
 30 53  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      -7.208  -3.356   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.748  -3.356   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.224  -1.891   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.978  -0.986   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.732  -1.891   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.734   0.355   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -9.490   1.697   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -7.222   0.355   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.006   1.681   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.250   3.023   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.710   3.039   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.926   1.713   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.682   0.372   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -4.954   4.380   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -5.738   5.706   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -7.278   5.690   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.982   7.048   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.766   8.373   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -5.010   9.715   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -3.470   9.731   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.686   8.405   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.442   7.064   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -7.306   8.357   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -8.062   7.015   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.602   6.999   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.358   5.658   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.898   5.641   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0     -12.682   6.967   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0     -11.926   8.309   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.386   8.325   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6    8                                             
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6                                                            
CONECT    8    4    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   18   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0248505
HETATM    1  N1  UNL     1      -6.676   1.611  -2.592  1.00  0.00           N  
HETATM    2  C1  UNL     1      -6.230   0.979  -1.733  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.678   0.170  -0.684  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.167   0.214  -0.620  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.653   1.389  -0.121  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.298   1.518   0.120  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.399   0.471  -0.129  1.00  0.00           C  
HETATM    8  N2  UNL     1      -0.074   0.620   0.297  1.00  0.00           N  
HETATM    9  C7  UNL     1       1.088  -0.060  -0.059  1.00  0.00           C  
HETATM   10  O1  UNL     1       1.118  -0.940  -0.925  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.351   0.269   0.641  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.299   1.011   1.819  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.461   1.176   2.579  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.636   0.626   2.187  1.00  0.00           C  
HETATM   15  N3  UNL     1       4.673  -0.079   1.054  1.00  0.00           N  
HETATM   16  C12 UNL     1       3.527  -0.262   0.274  1.00  0.00           C  
HETATM   17  N4  UNL     1       3.779  -0.902  -0.956  1.00  0.00           N  
HETATM   18  C13 UNL     1       5.068  -1.549  -1.176  1.00  0.00           C  
HETATM   19  C14 UNL     1       6.252  -0.729  -0.842  1.00  0.00           C  
HETATM   20  C15 UNL     1       7.336  -1.435  -0.304  1.00  0.00           C  
HETATM   21  C16 UNL     1       8.458  -0.710   0.031  1.00  0.00           C  
HETATM   22  N5  UNL     1       8.512   0.635  -0.152  1.00  0.00           N  
HETATM   23  C17 UNL     1       7.473   1.327  -0.667  1.00  0.00           C  
HETATM   24  C18 UNL     1       6.340   0.632  -1.012  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.962  -0.690  -0.638  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.341  -0.818  -0.882  1.00  0.00           C  
HETATM   27  C21 UNL     1      -6.199   0.693   0.669  1.00  0.00           C  
HETATM   28  C22 UNL     1      -7.507  -0.003   0.861  1.00  0.00           C  
HETATM   29  C23 UNL     1      -7.529  -1.189  -0.070  1.00  0.00           C  
HETATM   30  C24 UNL     1      -6.191  -1.215  -0.740  1.00  0.00           C  
HETATM   31  H1  UNL     1      -4.303   2.225   0.086  1.00  0.00           H  
HETATM   32  H2  UNL     1      -1.892   2.444   0.507  1.00  0.00           H  
HETATM   33  H3  UNL     1       0.038   1.425   1.028  1.00  0.00           H  
HETATM   34  H4  UNL     1       1.371   1.439   2.158  1.00  0.00           H  
HETATM   35  H5  UNL     1       3.431   1.748   3.498  1.00  0.00           H  
HETATM   36  H6  UNL     1       5.512   0.784   2.816  1.00  0.00           H  
HETATM   37  H7  UNL     1       3.131  -0.953  -1.754  1.00  0.00           H  
HETATM   38  H8  UNL     1       5.169  -1.969  -2.199  1.00  0.00           H  
HETATM   39  H9  UNL     1       5.056  -2.428  -0.458  1.00  0.00           H  
HETATM   40  H10 UNL     1       7.278  -2.511  -0.161  1.00  0.00           H  
HETATM   41  H11 UNL     1       9.317  -1.231   0.450  1.00  0.00           H  
HETATM   42  H12 UNL     1       7.523   2.405  -0.806  1.00  0.00           H  
HETATM   43  H13 UNL     1       5.457   1.106  -1.437  1.00  0.00           H  
HETATM   44  H14 UNL     1      -1.272  -1.487  -0.831  1.00  0.00           H  
HETATM   45  H15 UNL     1      -3.736  -1.733  -1.281  1.00  0.00           H  
HETATM   46  H16 UNL     1      -6.284   1.793   0.523  1.00  0.00           H  
HETATM   47  H17 UNL     1      -5.467   0.447   1.478  1.00  0.00           H  
HETATM   48  H18 UNL     1      -8.334   0.720   0.630  1.00  0.00           H  
HETATM   49  H19 UNL     1      -7.580  -0.333   1.928  1.00  0.00           H  
HETATM   50  H20 UNL     1      -8.311  -1.017  -0.838  1.00  0.00           H  
HETATM   51  H21 UNL     1      -7.743  -2.136   0.472  1.00  0.00           H  
HETATM   52  H22 UNL     1      -6.325  -1.573  -1.808  1.00  0.00           H  
HETATM   53  H23 UNL     1      -5.499  -1.923  -0.201  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4   27   30
CONECT    4    5    5   26
CONECT    5    6   31
CONECT    6    7    7   32
CONECT    7    8   25
CONECT    8    9   33
CONECT    9   10   10   11
CONECT   11   12   12   16
CONECT   12   13   34
CONECT   13   14   14   35
CONECT   14   15   36
CONECT   15   16   16
CONECT   16   17
CONECT   17   18   37
CONECT   18   19   38   39
CONECT   19   20   20   24
CONECT   20   21   40
CONECT   21   22   22   41
CONECT   22   23
CONECT   23   24   24   42
CONECT   24   43
CONECT   25   26   26   44
CONECT   26   45
CONECT   27   28   46   47
CONECT   28   29   48   49
CONECT   29   30   50   51
CONECT   30   52   53
END

HMDB0248505
     RDKit          3D
Apatinib
 53 56  0  0  0  0  0  0  0  0999 V2000
   -6.6765    1.6106   -2.5920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2299    0.9793   -1.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6783    0.1697   -0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1669    0.2139   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6531    1.3885   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981    1.5179    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991    0.4711   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741    0.6198    0.2971 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -0.0598   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180   -0.9398   -0.9252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    0.2686    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993    1.0108    1.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608    1.1757    2.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    0.6261    2.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729   -0.0794    1.0537 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271   -0.2619    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785   -0.9016   -0.9565 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684   -1.5490   -1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518   -0.7287   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362   -1.4352   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579   -0.7095    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5118    0.6352   -0.1522 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726    1.3265   -0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3404    0.6320   -1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621   -0.6904   -0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3410   -0.8183   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1987    0.6926    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5069   -0.0028    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5291   -1.1894   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1911   -1.2150   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3034    2.2249    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924    2.4445    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378    1.4246    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    1.4391    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306    1.7479    3.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5122    0.7839    2.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309   -0.9528   -1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687   -1.9695   -2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0557   -2.4277   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781   -2.5111   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3168   -1.2312    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5232    2.4048   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572    1.1063   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719   -1.4872   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364   -1.7334   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2844    1.7935    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4665    0.4472    1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3341    0.7200    0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5804   -0.3330    1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3112   -1.0169   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7430   -2.1363    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3247   -1.5728   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994   -1.9226   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  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  2  0
  7 25  1  0
 25 26  2  0
  3 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30  3  1  0
 26  4  1  0
 16 11  1  0
 24 19  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 29 50  1  0
 29 51  1  0
 30 52  1  0
 30 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Apatinib mesylate	HMDB
Rivoceranib	HMDB
Rivoceranib mesylate	HMDB

Chemical Formula

C₂₄H₂₃N₅O

Average Molecular Weight

397.482

Monoisotopic Molecular Weight

397.190260381

IUPAC Name

N-[4-(1-cyanocyclopentyl)phenyl]-2-{[(pyridin-4-yl)methyl]amino}pyridine-3-carboxamide

Traditional Name

N-[4-(1-cyanocyclopentyl)phenyl]-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide

CAS Registry Number

Not Available

SMILES

O=C(NC1=CC=C(C=C1)C1(CCCC1)C#N)C1=C(NCC2=CC=NC=C2)N=CC=C1

InChI Identifier

InChI=1S/C24H23N5O/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30)

InChI Key

WPEWQEMJFLWMLV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Aromatic anilides

Alternative Parents

Substituents

Aromatic anilide
Nicotinamide
Pyridinecarboxamide
Pyridine carboxylic acid or derivatives
Aminopyridine
Pyridine
Imidolactam
Heteroaromatic compound
Vinylogous amide
Secondary carboxylic acid amide
Carboxamide group
Nitrile
Carbonitrile
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Cyanide
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	3.14	ALOGPS
logP	4.29	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	13.45	ChemAxon
pKa (Strongest Basic)	5.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	90.7 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	119.16 m³·mol⁻¹	ChemAxon
Polarizability	43.6 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	196.649	30932474
DeepCCS	[M-H]-	194.291	30932474
DeepCCS	[M-2H]-	228.26	30932474
DeepCCS	[M+Na]+	203.454	30932474
AllCCS	[M+H]+	196.2	32859911
AllCCS	[M+H-H2O]+	193.9	32859911
AllCCS	[M+NH4]+	198.3	32859911
AllCCS	[M+Na]+	198.9	32859911
AllCCS	[M-H]-	190.6	32859911
AllCCS	[M+Na-2H]-	190.7	32859911
AllCCS	[M+HCOO]-	190.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Apatinib	O=C(NC1=CC=C(C=C1)C1(CCCC1)C#N)C1=C(NCC2=CC=NC=C2)N=CC=C1	4790.1	Standard polar	33892256
Apatinib	O=C(NC1=CC=C(C=C1)C1(CCCC1)C#N)C1=C(NCC2=CC=NC=C2)N=CC=C1	3675.0	Standard non polar	33892256
Apatinib	O=C(NC1=CC=C(C=C1)C1(CCCC1)C#N)C1=C(NCC2=CC=NC=C2)N=CC=C1	3908.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Apatinib,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=CN=C1NCC1=CC=NC=C1)C1=CC=C(C2(C#N)CCCC2)C=C1	3558.4	Semi standard non polar	33892256
Apatinib,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=CN=C1NCC1=CC=NC=C1)C1=CC=C(C2(C#N)CCCC2)C=C1	3406.4	Standard non polar	33892256
Apatinib,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=CN=C1NCC1=CC=NC=C1)C1=CC=C(C2(C#N)CCCC2)C=C1	4824.3	Standard polar	33892256
Apatinib,1TMS,isomer #2	C[Si](C)(C)N(CC1=CC=NC=C1)C1=NC=CC=C1C(=O)NC1=CC=C(C2(C#N)CCCC2)C=C1	3535.9	Semi standard non polar	33892256
Apatinib,1TMS,isomer #2	C[Si](C)(C)N(CC1=CC=NC=C1)C1=NC=CC=C1C(=O)NC1=CC=C(C2(C#N)CCCC2)C=C1	3485.8	Standard non polar	33892256
Apatinib,1TMS,isomer #2	C[Si](C)(C)N(CC1=CC=NC=C1)C1=NC=CC=C1C(=O)NC1=CC=C(C2(C#N)CCCC2)C=C1	4764.2	Standard polar	33892256
Apatinib,2TMS,isomer #1	C[Si](C)(C)N(CC1=CC=NC=C1)C1=NC=CC=C1C(=O)N(C1=CC=C(C2(C#N)CCCC2)C=C1)[Si](C)(C)C	3392.1	Semi standard non polar	33892256
Apatinib,2TMS,isomer #1	C[Si](C)(C)N(CC1=CC=NC=C1)C1=NC=CC=C1C(=O)N(C1=CC=C(C2(C#N)CCCC2)C=C1)[Si](C)(C)C	3335.1	Standard non polar	33892256
Apatinib,2TMS,isomer #1	C[Si](C)(C)N(CC1=CC=NC=C1)C1=NC=CC=C1C(=O)N(C1=CC=C(C2(C#N)CCCC2)C=C1)[Si](C)(C)C	4502.4	Standard polar	33892256
Apatinib,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CN=C1NCC1=CC=NC=C1)C1=CC=C(C2(C#N)CCCC2)C=C1	3815.4	Semi standard non polar	33892256
Apatinib,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CN=C1NCC1=CC=NC=C1)C1=CC=C(C2(C#N)CCCC2)C=C1	3604.2	Standard non polar	33892256
Apatinib,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CN=C1NCC1=CC=NC=C1)C1=CC=C(C2(C#N)CCCC2)C=C1	4884.7	Standard polar	33892256
Apatinib,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC1=CC=NC=C1)C1=NC=CC=C1C(=O)NC1=CC=C(C2(C#N)CCCC2)C=C1	3790.0	Semi standard non polar	33892256
Apatinib,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC1=CC=NC=C1)C1=NC=CC=C1C(=O)NC1=CC=C(C2(C#N)CCCC2)C=C1	3684.6	Standard non polar	33892256
Apatinib,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC1=CC=NC=C1)C1=NC=CC=C1C(=O)NC1=CC=C(C2(C#N)CCCC2)C=C1	4834.0	Standard polar	33892256
Apatinib,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=NC=C1)C1=NC=CC=C1C(=O)N(C1=CC=C(C2(C#N)CCCC2)C=C1)[Si](C)(C)C(C)(C)C	3804.2	Semi standard non polar	33892256
Apatinib,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=NC=C1)C1=NC=CC=C1C(=O)N(C1=CC=C(C2(C#N)CCCC2)C=C1)[Si](C)(C)C(C)(C)C	3742.2	Standard non polar	33892256
Apatinib,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=NC=C1)C1=NC=CC=C1C(=O)N(C1=CC=C(C2(C#N)CCCC2)C=C1)[Si](C)(C)C(C)(C)C	4598.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Apatinib GC-MS (Non-derivatized) - 70eV, Positive	splash10-029l-3629000000-87bfd347acd1bad169e8	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apatinib 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 - Apatinib 10V, Positive-QTOF	splash10-0005-3009000000-555776386257ed239a24	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apatinib 20V, Positive-QTOF	splash10-0006-9013000000-fa9bd6b0baa38e5d7fdc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apatinib 40V, Positive-QTOF	splash10-0006-9212000000-c28832382568608e5489	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apatinib 10V, Negative-QTOF	splash10-0002-0309000000-e91607ae9a6cafc22635	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apatinib 20V, Negative-QTOF	splash10-017j-1319000000-aa17ed1f43a8d47e70ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apatinib 40V, Negative-QTOF	splash10-0kc6-4918000000-7892360cd84bc556cc0e	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

9490441

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Apatinib

METLIN ID

Not Available

PubChem Compound

11315474

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 Apatinib (HMDB0248505)

MOL for HMDB0248505 (Apatinib)

3D MOL for HMDB0248505 (Apatinib)

3D SDF for HMDB0248505 (Apatinib)

3D-SDF for HMDB0248505 (Apatinib)

PDB for HMDB0248505 (Apatinib)

3D PDB for HMDB0248505 (Apatinib)

SMILES for HMDB0248505 (Apatinib)

INCHI for HMDB0248505 (Apatinib)

Structure for HMDB0248505 (Apatinib)

3D Structure for HMDB0248505 (Apatinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra