Mrv1652310201622562D          

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M  END
> <DATABASE_ID>
DB11871

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(CC1=CC=CC(CC(=O)NCC2=CC=CC(=C2)C2=CC=C(O)C=C2)=C1)NC[C@H](O)C1=CC=C(O)C(NS(C)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H39N3O6S/c1-34(2,36-22-32(40)28-12-15-31(39)30(19-28)37-44(3,42)43)20-24-7-4-6-23(16-24)18-33(41)35-21-25-8-5-9-27(17-25)26-10-13-29(38)14-11-26/h4-17,19,32,36-40H,18,20-22H2,1-3H3,(H,35,41)/t32-/m0/s1

> <INCHI_KEY>
YPHDIMUXXABSSO-YTTGMZPUSA-N

> <FORMULA>
C34H39N3O6S

> <MOLECULAR_WEIGHT>
617.76

> <EXACT_MASS>
617.255957162

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
67.39779962496122

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[3-(2-{[(2R)-2-hydroxy-2-(4-hydroxy-3-methanesulfonamidophenyl)ethyl]amino}-2-methylpropyl)phenyl]-N-({4'-hydroxy-[1,1'-biphenyl]-3-yl}methyl)acetamide

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
3.107027301864917

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.355869524995297

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.852644118623682

> <JCHEM_PKA_STRONGEST_BASIC>
9.584281248015243

> <JCHEM_POLAR_SURFACE_AREA>
147.99

> <JCHEM_REFRACTIVITY>
172.1134

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3-(2-{[(2R)-2-hydroxy-2-(4-hydroxy-3-methanesulfonamidophenyl)ethyl]amino}-2-methylpropyl)phenyl]-N-({4'-hydroxy-[1,1'-biphenyl]-3-yl}methyl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11871

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-00610355

$$$$