Mrv1909 05201914402D          

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M  END
> <DATABASE_ID>
DB14993

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=C(NC(=O)\C=C\[C@H]2CCCN2C)C=C2C(=C1)N=CC(C#N)=C2NC1=CC=C(OCC2=NC=CC=C2)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H31ClN6O3/c1-3-41-30-17-27-25(16-28(30)38-31(40)12-10-24-8-6-14-39(24)2)32(21(18-34)19-36-27)37-22-9-11-29(26(33)15-22)42-20-23-7-4-5-13-35-23/h4-5,7,9-13,15-17,19,24H,3,6,8,14,20H2,1-2H3,(H,36,37)(H,38,40)/b12-10+/t24-/m1/s1

> <INCHI_KEY>
SADXACCFNXBCFY-IYNHSRRRSA-N

> <FORMULA>
C32H31ClN6O3

> <MOLECULAR_WEIGHT>
583.09

> <EXACT_MASS>
582.2146166

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
60.79817193345701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-[4-({3-chloro-4-[(pyridin-2-yl)methoxy]phenyl}amino)-3-cyano-7-ethoxyquinolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
4.934883398666667

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.14729818027365

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.550396256149929

> <JCHEM_PKA_STRONGEST_BASIC>
8.707956982496334

> <JCHEM_POLAR_SURFACE_AREA>
112.4

> <JCHEM_REFRACTIVITY>
164.49729999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.89e-03 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>
DB14993

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pyrotinib

$$$$