Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:32:06 UTC

Update Date

2021-09-26 23:11:42 UTC

HMDB ID

HMDB0256210

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pelitinib

Description

N-{4-[(3-chloro-4-fluorophenyl)imino]-3-cyano-7-ethoxy-1,4-dihydroquinolin-6-yl}-4-(dimethylamino)but-2-enimidic acid belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system. Based on a literature review very few articles have been published on N-{4-[(3-chloro-4-fluorophenyl)imino]-3-cyano-7-ethoxy-1,4-dihydroquinolin-6-yl}-4-(dimethylamino)but-2-enimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pelitinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pelitinib 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


  Mrv1652309112118322D          

 33 35  0  0  0  0            999 V2000
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   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
    3.5724   -2.8875    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   -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
    4.2868   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 Cl  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   -2.0625    0.0000 N   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
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  8 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
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 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
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  3  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 26  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END

HMDB0256210
     RDKit          3D
Pelitinib
 56 58  0  0  0  0  0  0  0  0999 V2000
   -2.3068   -5.1813   -3.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -4.5707   -2.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -3.2692   -2.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527   -2.5340   -1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -3.0219   -1.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391   -2.2814   -1.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836   -2.7668   -1.8030 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6986   -2.0663   -1.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -0.7777   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8035   -0.0441   -0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7630    0.5377   -0.3298 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440   -0.2759   -0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1831    1.0397   -0.2507 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803    1.1558    1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973    0.0546    1.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    0.1517    3.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626    1.3742    3.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591    1.4809    5.3308 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453    2.4767    3.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514    4.0228    3.9232 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8514    2.3714    1.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217   -1.0099   -1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339   -0.5057   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900   -1.2387   -1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -0.7485   -1.1617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108    0.5036   -0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773    1.3541   -0.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366    0.8490   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547    1.9571   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124    3.1782    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934    3.5266    1.6587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944    2.5963    2.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141    3.6548    1.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183   -5.0353   -2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947   -4.6641   -3.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184   -6.2695   -3.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -4.5115   -3.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -5.2170   -2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -4.0259   -2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6885   -2.4693   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    1.9019   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766   -0.9202    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -0.6940    4.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627    3.2340    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855    0.4926   -0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   -1.3937   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365    0.0487   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9783    1.9912   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369    3.2036    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894    4.0104   -0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149    1.8061    2.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360    2.1957    2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249    3.1648    3.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5830    2.7395    1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3460    4.4644    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2738    3.9544    2.8475 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  3  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 12 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 24  4  1  0
 22  6  1  0
 21 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  5 39  1  0
  8 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 21 44  1  0
 23 45  1  0
 25 46  1  0
 28 47  1  0
 29 48  1  0
 30 49  1  0
 30 50  1  0
 32 51  1  0
 32 52  1  0
 32 53  1  0
 33 54  1  0
 33 55  1  0
 33 56  1  0
M  END


  Mrv1652309112118322D          

 33 35  0  0  0  0            999 V2000
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   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
    3.5724   -2.8875    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   -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
    4.2868   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 Cl  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   -2.0625    0.0000 N   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
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  8 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
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 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
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  3  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 26  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256210

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=C(NC(=O)C=CCN(C)C)C=C2C(NC3=CC(Cl)=C(F)C=C3)=C(C=NC2=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)

> <INCHI_KEY>
WVUNYSQLFKLYNI-UHFFFAOYSA-N

> <FORMULA>
C24H23ClFN5O2

> <MOLECULAR_WEIGHT>
467.93

> <EXACT_MASS>
467.1524309

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
47.87402485113172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.181419483333334

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.344646987432974

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.553527675262568

> <JCHEM_PKA_STRONGEST_BASIC>
8.806084651841982

> <JCHEM_POLAR_SURFACE_AREA>
90.27999999999999

> <JCHEM_REFRACTIVITY>
129.10579999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256210
     RDKit          3D
Pelitinib
 56 58  0  0  0  0  0  0  0  0999 V2000
   -2.3068   -5.1813   -3.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -4.5707   -2.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -3.2692   -2.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527   -2.5340   -1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -3.0219   -1.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391   -2.2814   -1.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836   -2.7668   -1.8030 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6986   -2.0663   -1.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -0.7777   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8035   -0.0441   -0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7630    0.5377   -0.3298 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440   -0.2759   -0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1831    1.0397   -0.2507 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803    1.1558    1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973    0.0546    1.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    0.1517    3.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626    1.3742    3.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591    1.4809    5.3308 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453    2.4767    3.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514    4.0228    3.9232 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8514    2.3714    1.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217   -1.0099   -1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339   -0.5057   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900   -1.2387   -1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -0.7485   -1.1617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108    0.5036   -0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773    1.3541   -0.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366    0.8490   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547    1.9571   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124    3.1782    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934    3.5266    1.6587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944    2.5963    2.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141    3.6548    1.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183   -5.0353   -2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947   -4.6641   -3.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184   -6.2695   -3.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -4.5115   -3.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -5.2170   -2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -4.0259   -2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6885   -2.4693   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    1.9019   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766   -0.9202    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -0.6940    4.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627    3.2340    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855    0.4926   -0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   -1.3937   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365    0.0487   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9783    1.9912   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369    3.2036    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894    4.0104   -0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149    1.8061    2.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360    2.1957    2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249    3.1648    3.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5830    2.7395    1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3460    4.4644    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2738    3.9544    2.8475 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  3  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 12 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 24  4  1  0
 22  6  1  0
 21 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  5 39  1  0
  8 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 21 44  1  0
 23 45  1  0
 25 46  1  0
 28 47  1  0
 29 48  1  0
 30 49  1  0
 30 50  1  0
 32 51  1  0
 32 52  1  0
 32 53  1  0
 33 54  1  0
 33 55  1  0
 33 56  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      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.001  -0.770   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  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   21  F   UNK     0       8.002  -7.700   0.000  0.00  0.00           F+0
HETATM   22 Cl   UNK     0       8.002  -4.620   0.000  0.00  0.00          Cl+0
HETATM   23  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       6.668  -3.850   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -8.002   0.000   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6   25                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12    7   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18                                                            
CONECT   22   17                                                            
CONECT   23   12   24                                                       
CONECT   24   23                                                            
CONECT   25    5   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

COMPND    HMDB0256210
HETATM    1  C1  UNL     1      -2.307  -5.181  -3.004  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.971  -4.571  -2.704  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.179  -3.269  -2.179  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.053  -2.534  -1.837  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.222  -3.022  -1.991  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.339  -2.281  -1.646  1.00  0.00           C  
HETATM    7  N1  UNL     1       3.584  -2.767  -1.803  1.00  0.00           N  
HETATM    8  C6  UNL     1       4.699  -2.066  -1.478  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.619  -0.778  -0.953  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.803  -0.044  -0.612  1.00  0.00           C  
HETATM   11  N2  UNL     1       6.763   0.538  -0.330  1.00  0.00           N  
HETATM   12  C9  UNL     1       3.344  -0.276  -0.791  1.00  0.00           C  
HETATM   13  N3  UNL     1       3.183   1.040  -0.251  1.00  0.00           N  
HETATM   14  C10 UNL     1       3.080   1.156   1.181  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.197   0.055   2.000  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.093   0.152   3.367  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.863   1.374   3.986  1.00  0.00           C  
HETATM   18  F1  UNL     1       2.759   1.481   5.331  1.00  0.00           F  
HETATM   19  C14 UNL     1       2.745   2.477   3.171  1.00  0.00           C  
HETATM   20 CL1  UNL     1       2.451   4.023   3.923  1.00  0.00          CL  
HETATM   21  C15 UNL     1       2.851   2.371   1.804  1.00  0.00           C  
HETATM   22  C16 UNL     1       2.222  -1.010  -1.130  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.934  -0.506  -0.970  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.190  -1.239  -1.311  1.00  0.00           C  
HETATM   25  N4  UNL     1      -1.486  -0.749  -1.162  1.00  0.00           N  
HETATM   26  C19 UNL     1      -1.911   0.504  -0.686  1.00  0.00           C  
HETATM   27  O2  UNL     1      -1.077   1.354  -0.327  1.00  0.00           O  
HETATM   28  C20 UNL     1      -3.337   0.849  -0.597  1.00  0.00           C  
HETATM   29  C21 UNL     1      -3.855   1.957  -0.187  1.00  0.00           C  
HETATM   30  C22 UNL     1      -3.212   3.178   0.301  1.00  0.00           C  
HETATM   31  N5  UNL     1      -3.593   3.527   1.659  1.00  0.00           N  
HETATM   32  C23 UNL     1      -3.094   2.596   2.634  1.00  0.00           C  
HETATM   33  C24 UNL     1      -5.014   3.655   1.815  1.00  0.00           C  
HETATM   34  H1  UNL     1      -3.018  -5.035  -2.188  1.00  0.00           H  
HETATM   35  H2  UNL     1      -2.695  -4.664  -3.927  1.00  0.00           H  
HETATM   36  H3  UNL     1      -2.218  -6.269  -3.204  1.00  0.00           H  
HETATM   37  H4  UNL     1      -0.363  -4.511  -3.647  1.00  0.00           H  
HETATM   38  H5  UNL     1      -0.400  -5.217  -2.017  1.00  0.00           H  
HETATM   39  H6  UNL     1       1.310  -4.026  -2.399  1.00  0.00           H  
HETATM   40  H7  UNL     1       5.688  -2.469  -1.609  1.00  0.00           H  
HETATM   41  H8  UNL     1       3.136   1.902  -0.829  1.00  0.00           H  
HETATM   42  H9  UNL     1       3.377  -0.920   1.569  1.00  0.00           H  
HETATM   43  H10 UNL     1       3.180  -0.694   4.039  1.00  0.00           H  
HETATM   44  H11 UNL     1       2.763   3.234   1.129  1.00  0.00           H  
HETATM   45  H12 UNL     1       0.886   0.493  -0.562  1.00  0.00           H  
HETATM   46  H13 UNL     1      -2.298  -1.394  -1.440  1.00  0.00           H  
HETATM   47  H14 UNL     1      -4.037   0.049  -0.923  1.00  0.00           H  
HETATM   48  H15 UNL     1      -4.978   1.991  -0.210  1.00  0.00           H  
HETATM   49  H16 UNL     1      -2.137   3.204   0.251  1.00  0.00           H  
HETATM   50  H17 UNL     1      -3.589   4.010  -0.352  1.00  0.00           H  
HETATM   51  H18 UNL     1      -3.815   1.806   2.907  1.00  0.00           H  
HETATM   52  H19 UNL     1      -2.136   2.196   2.294  1.00  0.00           H  
HETATM   53  H20 UNL     1      -2.925   3.165   3.592  1.00  0.00           H  
HETATM   54  H21 UNL     1      -5.583   2.739   1.582  1.00  0.00           H  
HETATM   55  H22 UNL     1      -5.346   4.464   1.117  1.00  0.00           H  
HETATM   56  H23 UNL     1      -5.274   3.954   2.848  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4
CONECT    4    5    5   24
CONECT    5    6   39
CONECT    6    7    7   22
CONECT    7    8
CONECT    8    9    9   40
CONECT    9   10   12
CONECT   10   11   11   11
CONECT   12   13   22   22
CONECT   13   14   41
CONECT   14   15   15   21
CONECT   15   16   42
CONECT   16   17   17   43
CONECT   17   18   19
CONECT   19   20   21   21
CONECT   21   44
CONECT   22   23
CONECT   23   24   24   45
CONECT   24   25
CONECT   25   26   46
CONECT   26   27   27   28
CONECT   28   29   29   47
CONECT   29   30   48
CONECT   30   31   49   50
CONECT   31   32   33
CONECT   32   51   52   53
CONECT   33   54   55   56
END

HMDB0256210
     RDKit          3D
Pelitinib
 56 58  0  0  0  0  0  0  0  0999 V2000
   -2.3068   -5.1813   -3.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -4.5707   -2.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -3.2692   -2.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527   -2.5340   -1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -3.0219   -1.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391   -2.2814   -1.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836   -2.7668   -1.8030 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6986   -2.0663   -1.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -0.7777   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8035   -0.0441   -0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7630    0.5377   -0.3298 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440   -0.2759   -0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1831    1.0397   -0.2507 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803    1.1558    1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973    0.0546    1.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    0.1517    3.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626    1.3742    3.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591    1.4809    5.3308 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453    2.4767    3.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514    4.0228    3.9232 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8514    2.3714    1.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217   -1.0099   -1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339   -0.5057   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900   -1.2387   -1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -0.7485   -1.1617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108    0.5036   -0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773    1.3541   -0.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366    0.8490   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547    1.9571   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124    3.1782    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934    3.5266    1.6587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944    2.5963    2.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141    3.6548    1.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183   -5.0353   -2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947   -4.6641   -3.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184   -6.2695   -3.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -4.5115   -3.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -5.2170   -2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -4.0259   -2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6885   -2.4693   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    1.9019   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766   -0.9202    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -0.6940    4.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627    3.2340    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855    0.4926   -0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   -1.3937   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365    0.0487   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9783    1.9912   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369    3.2036    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894    4.0104   -0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149    1.8061    2.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360    2.1957    2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249    3.1648    3.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5830    2.7395    1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3460    4.4644    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2738    3.9544    2.8475 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  3  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 12 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 24  4  1  0
 22  6  1  0
 21 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  5 39  1  0
  8 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 21 44  1  0
 23 45  1  0
 25 46  1  0
 28 47  1  0
 29 48  1  0
 30 49  1  0
 30 50  1  0
 32 51  1  0
 32 52  1  0
 32 53  1  0
 33 54  1  0
 33 55  1  0
 33 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-{4-[(3-chloro-4-fluorophenyl)imino]-3-cyano-7-ethoxy-1,4-dihydroquinolin-6-yl}-4-(dimethylamino)but-2-enimidate	Generator

Chemical Formula

C₂₄H₂₃ClFN₅O₂

Average Molecular Weight

467.93

Monoisotopic Molecular Weight

467.1524309

IUPAC Name

N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide

Traditional Name

N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide

CAS Registry Number

Not Available

SMILES

CCOC1=C(NC(=O)C=CCN(C)C)C=C2C(NC3=CC(Cl)=C(F)C=C3)=C(C=NC2=C1)C#N

InChI Identifier

InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)

InChI Key

WVUNYSQLFKLYNI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Aminoquinolines and derivatives

Direct Parent

4-aminoquinolines

Alternative Parents

Substituents

4-aminoquinoline
Aniline or substituted anilines
N-arylamide
Alkyl aryl ether
Fluorobenzene
Aminopyridine
Halobenzene
Chlorobenzene
Aryl chloride
Aryl fluoride
Benzenoid
Monocyclic benzene moiety
Aryl halide
Pyridine
Heteroaromatic compound
Amino acid or derivatives
Tertiary aliphatic amine
Carboxamide group
Tertiary amine
Secondary carboxylic acid amide
Ether
Carboxylic acid derivative
Azacycle
Carbonitrile
Nitrile
Secondary amine
Organic nitrogen compound
Organohalogen compound
Organochloride
Organofluoride
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
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)

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	4.56	ALOGPS
logP	4.18	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.55	ChemAxon
pKa (Strongest Basic)	8.81	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	90.28 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	129.11 m³·mol⁻¹	ChemAxon
Polarizability	47.87 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	211.174	30932474
DeepCCS	[M-H]-	208.816	30932474
DeepCCS	[M-2H]-	241.701	30932474
DeepCCS	[M+Na]+	217.267	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pelitinib	CCOC1=C(NC(=O)C=CCN(C)C)C=C2C(NC3=CC(Cl)=C(F)C=C3)=C(C=NC2=C1)C#N	5336.8	Standard polar	33892256
Pelitinib	CCOC1=C(NC(=O)C=CCN(C)C)C=C2C(NC3=CC(Cl)=C(F)C=C3)=C(C=NC2=C1)C#N	3903.8	Standard non polar	33892256
Pelitinib	CCOC1=C(NC(=O)C=CCN(C)C)C=C2C(NC3=CC(Cl)=C(F)C=C3)=C(C=NC2=C1)C#N	4106.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pelitinib,1TMS,isomer #1	CCOC1=CC2=NC=C(C#N)C(NC3=CC=C(F)C(Cl)=C3)=C2C=C1N(C(=O)C=CCN(C)C)[Si](C)(C)C	3841.4	Semi standard non polar	33892256
Pelitinib,1TMS,isomer #1	CCOC1=CC2=NC=C(C#N)C(NC3=CC=C(F)C(Cl)=C3)=C2C=C1N(C(=O)C=CCN(C)C)[Si](C)(C)C	3402.3	Standard non polar	33892256
Pelitinib,1TMS,isomer #1	CCOC1=CC2=NC=C(C#N)C(NC3=CC=C(F)C(Cl)=C3)=C2C=C1N(C(=O)C=CCN(C)C)[Si](C)(C)C	5056.5	Standard polar	33892256
Pelitinib,1TMS,isomer #2	CCOC1=CC2=NC=C(C#N)C(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C)=C2C=C1NC(=O)C=CCN(C)C	3923.8	Semi standard non polar	33892256
Pelitinib,1TMS,isomer #2	CCOC1=CC2=NC=C(C#N)C(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C)=C2C=C1NC(=O)C=CCN(C)C	3272.4	Standard non polar	33892256
Pelitinib,1TMS,isomer #2	CCOC1=CC2=NC=C(C#N)C(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C)=C2C=C1NC(=O)C=CCN(C)C	5048.6	Standard polar	33892256
Pelitinib,2TMS,isomer #1	CCOC1=CC2=NC=C(C#N)C(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C)=C2C=C1N(C(=O)C=CCN(C)C)[Si](C)(C)C	3576.1	Semi standard non polar	33892256
Pelitinib,2TMS,isomer #1	CCOC1=CC2=NC=C(C#N)C(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C)=C2C=C1N(C(=O)C=CCN(C)C)[Si](C)(C)C	3126.9	Standard non polar	33892256
Pelitinib,2TMS,isomer #1	CCOC1=CC2=NC=C(C#N)C(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C)=C2C=C1N(C(=O)C=CCN(C)C)[Si](C)(C)C	4578.6	Standard polar	33892256
Pelitinib,1TBDMS,isomer #1	CCOC1=CC2=NC=C(C#N)C(NC3=CC=C(F)C(Cl)=C3)=C2C=C1N(C(=O)C=CCN(C)C)[Si](C)(C)C(C)(C)C	4017.7	Semi standard non polar	33892256
Pelitinib,1TBDMS,isomer #1	CCOC1=CC2=NC=C(C#N)C(NC3=CC=C(F)C(Cl)=C3)=C2C=C1N(C(=O)C=CCN(C)C)[Si](C)(C)C(C)(C)C	3576.9	Standard non polar	33892256
Pelitinib,1TBDMS,isomer #1	CCOC1=CC2=NC=C(C#N)C(NC3=CC=C(F)C(Cl)=C3)=C2C=C1N(C(=O)C=CCN(C)C)[Si](C)(C)C(C)(C)C	5038.3	Standard polar	33892256
Pelitinib,1TBDMS,isomer #2	CCOC1=CC2=NC=C(C#N)C(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2C=C1NC(=O)C=CCN(C)C	4116.1	Semi standard non polar	33892256
Pelitinib,1TBDMS,isomer #2	CCOC1=CC2=NC=C(C#N)C(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2C=C1NC(=O)C=CCN(C)C	3401.8	Standard non polar	33892256
Pelitinib,1TBDMS,isomer #2	CCOC1=CC2=NC=C(C#N)C(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2C=C1NC(=O)C=CCN(C)C	5041.5	Standard polar	33892256
Pelitinib,2TBDMS,isomer #1	CCOC1=CC2=NC=C(C#N)C(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2C=C1N(C(=O)C=CCN(C)C)[Si](C)(C)C(C)(C)C	3929.0	Semi standard non polar	33892256
Pelitinib,2TBDMS,isomer #1	CCOC1=CC2=NC=C(C#N)C(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2C=C1N(C(=O)C=CCN(C)C)[Si](C)(C)C(C)(C)C	3423.1	Standard non polar	33892256
Pelitinib,2TBDMS,isomer #1	CCOC1=CC2=NC=C(C#N)C(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2C=C1N(C(=O)C=CCN(C)C)[Si](C)(C)C(C)(C)C	4627.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pelitinib GC-MS (Non-derivatized) - 70eV, Positive	splash10-0btj-6106900000-85df4a7e278c062e0d55	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelitinib GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

24813482

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

216467

PDB ID

Not Available

ChEBI ID

91420

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 Pelitinib (HMDB0256210)

MOL for HMDB0256210 (Pelitinib)

3D MOL for HMDB0256210 (Pelitinib)

3D SDF for HMDB0256210 (Pelitinib)

3D-SDF for HMDB0256210 (Pelitinib)

PDB for HMDB0256210 (Pelitinib)

3D PDB for HMDB0256210 (Pelitinib)

SMILES for HMDB0256210 (Pelitinib)

INCHI for HMDB0256210 (Pelitinib)

Structure for HMDB0256210 (Pelitinib)

3D Structure for HMDB0256210 (Pelitinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra