Mrv1909 05201914442D          

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M  END
> <DATABASE_ID>
DB15036

> <DATABASE_NAME>
drugbank

> <SMILES>
COCCNCC1=CC=C(N=C1)C1=CC2=C(S1)C(OC1=C(F)C=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C33H29F2N5O4S/c1-43-15-14-36-18-20-2-8-25(38-19-20)29-17-26-30(45-29)28(10-13-37-26)44-27-9-7-23(16-24(27)35)40-32(42)33(11-12-33)31(41)39-22-5-3-21(34)4-6-22/h2-10,13,16-17,19,36H,11-12,14-15,18H2,1H3,(H,39,41)(H,40,42)

> <INCHI_KEY>
WLAVZAAODLTUSW-UHFFFAOYSA-N

> <FORMULA>
C33H29F2N5O4S

> <MOLECULAR_WEIGHT>
629.68

> <EXACT_MASS>
629.190831934

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
64.71073627596168

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N'1-(3-fluoro-4-{[2-(5-{[(2-methoxyethyl)amino]methyl}pyridin-2-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-N1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
5.326137624000001

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.237127866145705

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.172874866047117

> <JCHEM_PKA_STRONGEST_BASIC>
8.329554927884827

> <JCHEM_POLAR_SURFACE_AREA>
114.46999999999998

> <JCHEM_REFRACTIVITY>
166.98339999999988

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15036

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Sitravatinib

> <SYNONYMS>
Sitravatinib

$$$$