Mrv1652310211602232D          

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M  END
> <DATABASE_ID>
DB12806

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C(CC2=NN(C[C@H]3CCCN3CCCCC3=CC=C(OCCCN4CCCCCC4)C=C3)C(=O)C3=CC=CC=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m1/s1

> <INCHI_KEY>
YANGEESWIGIKOP-UUWRZZSWSA-N

> <FORMULA>
C39H49ClN4O2

> <MOLECULAR_WEIGHT>
641.3

> <EXACT_MASS>
640.3544045

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
73.56006414598977

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2R)-1-(4-{4-[3-(azepan-1-yl)propoxy]phenyl}butyl)pyrrolidin-2-yl]methyl}-4-[(4-chlorophenyl)methyl]-1,2-dihydrophthalazin-1-one

> <ALOGPS_LOGP>
7.84

> <JCHEM_LOGP>
8.099443166999999

> <ALOGPS_LOGS>
-6.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.792008385460438

> <JCHEM_POLAR_SURFACE_AREA>
48.38

> <JCHEM_REFRACTIVITY>
190.31029999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2R)-1-(4-{4-[3-(azepan-1-yl)propoxy]phenyl}butyl)pyrrolidin-2-yl]methyl}-4-[(4-chlorophenyl)methyl]phthalazin-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12806

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GSK-1004723

$$$$