Mrv1909 05201914322D          

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M  END
> <DATABASE_ID>
DB14878

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C[C@@H](C2=CC3=C(C=CC=C3)C=C2)C2=CC=C(C=C2C1)C1=NN=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H22N4/c1-28-14-20-13-19(23-10-11-24(25)27-26-23)8-9-21(20)22(15-28)18-7-6-16-4-2-3-5-17(16)12-18/h2-13,22H,14-15H2,1H3,(H2,25,27)/t22-/m0/s1

> <INCHI_KEY>
VCIBGDSRPUOBOG-QFIPXVFZSA-N

> <FORMULA>
C24H22N4

> <MOLECULAR_WEIGHT>
366.468

> <EXACT_MASS>
366.184446724

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
42.05179883298295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(4S)-2-methyl-4-(naphthalen-2-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridazin-3-amine

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
4.043949530000001

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.911728699590597

> <JCHEM_POLAR_SURFACE_AREA>
55.040000000000006

> <JCHEM_REFRACTIVITY>
116.4116

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-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>
DB14878

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Liafensine

> <SYNONYMS>
BMS-820836; Liafensine

$$$$