Mrv1909 05201915092D          

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M  END
> <DATABASE_ID>
DB15295

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@H](NC1=C2N=CNC2=NC=N1)C1=C(C(=O)C2=CC=CC=C2O1)C1=CC=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H18FN5O2/c1-2-16(29-23-19-22(26-11-25-19)27-12-28-23)21-18(13-6-5-7-14(24)10-13)20(30)15-8-3-4-9-17(15)31-21/h3-12,16H,2H2,1H3,(H2,25,26,27,28,29)/t16-/m0/s1

> <INCHI_KEY>
HDXDQPRPFRKGKZ-INIZCTEOSA-N

> <FORMULA>
C23H18FN5O2

> <MOLECULAR_WEIGHT>
415.428

> <EXACT_MASS>
415.144453003

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
41.58565235076426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-fluorophenyl)-2-[(1S)-1-[(9H-purin-6-yl)amino]propyl]-4H-chromen-4-one

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.8637988740000004

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.374391628360387

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.861764335199878

> <JCHEM_PKA_STRONGEST_BASIC>
3.9805005774042383

> <JCHEM_POLAR_SURFACE_AREA>
92.79

> <JCHEM_REFRACTIVITY>
116.09360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-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>
DB15295

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tenalisib

> <SYNONYMS>
(S)-2-(1-(9H-Purin-6-Ylamino)Propyl)-3-(3-Fluorophenyl)-4H-Chromen-4-One); 3-(3-FLUOROPHENYL)-2-((1S)-1-((7H-PURIN-6-YL)AMINO)PROPYL)-4H-1-BENZOPYRAN-4-ONE; 4H-1-BENZOPYRAN-4-ONE, 3-(3-FLUOROPHENYL)-2-((1S)-1-(9H-PURIN-6-YLAMINO)PROPYL)-; Tenalisib

$$$$