Mrv1718012101720502D          

 33 35  0  0  0  0            999 V2000
    0.7178    0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333   -0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071   -0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188   -1.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593   -0.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081    0.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342   -1.4598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081   -1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   -1.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    1.0200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747    0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853    0.6090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4188   -0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853    1.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593   -1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593    1.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853    2.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342    0.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8593   -0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -1.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747    2.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0008    1.0200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8593    2.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2853   -0.1836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0008    2.6733    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   -1.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0008    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2853   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -2.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478   -2.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  3  0  0  0  0
 14  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 17  8  2  0  0  0  0
 18 11  1  0  0  0  0
 19 23  1  0  0  0  0
 20 14  1  0  0  0  0
 21 20  2  0  0  0  0
 22 14  2  0  0  0  0
 23 25  2  0  0  0  0
 24 15  1  0  0  0  0
 25 18  1  0  0  0  0
 26 29  1  0  0  0  0
 27 19  1  0  0  0  0
 28 10  1  0  0  0  0
 29 21  1  0  0  0  0
 30 26  1  0  0  0  0
 31 26  1  0  0  0  0
 32 28  1  0  0  0  0
 33 32  1  0  0  0  0
  5  9  1  0  0  0  0
 17  6  1  0  0  0  0
 19 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB05524

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=CC2=C(C=C1NC(=O)\C=C\CN(C)C)C(NC1=CC(Cl)=C(F)C=C1)=C(C=N2)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)/b6-5+

> <INCHI_KEY>
WVUNYSQLFKLYNI-AATRIKPKSA-N

> <FORMULA>
C24H23ClFN5O2

> <MOLECULAR_WEIGHT>
467.93

> <EXACT_MASS>
467.1524309

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
47.608646939664354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-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>
90.28

> <JCHEM_REFRACTIVITY>
129.1058

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pelitinib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05524

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pelitinib

> <SYNONYMS>
(2E)-N-(4-((3-chloro-4-fluorophenyl)amino)-3-cyano-7-ethoxy-6-quinolinyl)-4-(dimethylamino)-2-butenamide; Pelitinib

$$$$