Mrv1909 05201914262D          

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M  END
> <DATABASE_ID>
DB14785

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1CN(CCN1C1=CC=C(NC2=CC(=CN(C)C2=O)C2=C(CO)C(=NC=C2)N2CCN3C4=C(CC(C)(C)C4)C=C3C2=O)N=C1)C1COC1

> <INCHI_IDENTIFIER>
InChI=1S/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/t23-/m0/s1

> <INCHI_KEY>
WNEODWDFDXWOLU-QHCPKHFHSA-N

> <FORMULA>
C37H44N8O4

> <MOLECULAR_WEIGHT>
664.811

> <EXACT_MASS>
664.348551929

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
75.40719111935385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[3'-(hydroxymethyl)-1-methyl-5-({5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-6-oxo-1,6-dihydro-[3,4'-bipyridin]-2'-yl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.0^{2,6}]dodeca-2(6),7-dien-9-one

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.509972267666666

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.371655685883855

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.919307896783257

> <JCHEM_PKA_STRONGEST_BASIC>
6.381848680809991

> <JCHEM_POLAR_SURFACE_AREA>
119.29999999999998

> <JCHEM_REFRACTIVITY>
192.19799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.72e-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>
DB14785

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Fenebrutinib

> <SYNONYMS>
Fenebrutinib

$$$$