Mrv1909 05201915262D          

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M  END
> <DATABASE_ID>
DB15407

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](NC1=NC=NC2=C1NC=N2)C1=NC2=C(C=C(F)C=C2)C(=O)N1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1

> <INCHI_KEY>
DOCINCLJNAXZQF-LBPRGKRZSA-N

> <FORMULA>
C21H16FN7O

> <MOLECULAR_WEIGHT>
401.405

> <EXACT_MASS>
401.140036326

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.487628582668236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-fluoro-3-phenyl-2-[(1S)-1-[(7H-purin-6-yl)amino]ethyl]-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.7961040676666666

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.678616536614978

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.190826296626618

> <JCHEM_PKA_STRONGEST_BASIC>
2.848403388426919

> <JCHEM_POLAR_SURFACE_AREA>
99.16000000000001

> <JCHEM_REFRACTIVITY>
113.92830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e-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>
DB15407

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Acalisib

> <SYNONYMS>
Acalisib

$$$$