Mrv1909 05201914272D          

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M  END
> <DATABASE_ID>
DB14795

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OC(=O)N2CCN(C)C[C@H]2C)C=C2C(NC3=C(F)C(Cl)=CC=C3)=NC=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1

> <INCHI_KEY>
MXDSJQHFFDGFDK-CYBMUJFWSA-N

> <FORMULA>
C22H23ClFN5O3

> <MOLECULAR_WEIGHT>
459.91

> <EXACT_MASS>
459.1473455

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
46.539613386448515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3-chloro-2-fluorophenyl)amino]-7-methoxyquinazolin-6-yl (2R)-2,4-dimethylpiperazine-1-carboxylate

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
4.0332833663333325

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.811075757731743

> <JCHEM_PKA_STRONGEST_BASIC>
7.100945621686947

> <JCHEM_POLAR_SURFACE_AREA>
79.82000000000001

> <JCHEM_REFRACTIVITY>
119.156

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.96e-02 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>
DB14795

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AZD-3759

$$$$