Mrv1909 05201914262D          

 51 55  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
DB14779

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(C)=C(C(C)=C1)C1=CC=C(NC(=O)[C@H](CC2=CC=C(C=C2)C(=O)NCCS(O)(=O)=O)C2=CC=C(C=C2)C2=CC=C(C=C2)C(C)(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H46N2O5S/c1-28-25-29(2)40(30(3)26-28)35-17-21-38(22-18-35)45-42(47)39(27-31-7-9-36(10-8-31)41(46)44-23-24-51(48,49)50)34-13-11-32(12-14-34)33-15-19-37(20-16-33)43(4,5)6/h7-22,25-26,39H,23-24,27H2,1-6H3,(H,44,46)(H,45,47)(H,48,49,50)/t39-/m1/s1

> <INCHI_KEY>
HKJMCBYPVCGZFB-LDLOPFEMSA-N

> <FORMULA>
C43H46N2O5S

> <MOLECULAR_WEIGHT>
702.91

> <EXACT_MASS>
702.312743763

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
80.53658558820383

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({4-[(2R)-2-{4'-tert-butyl-[1,1'-biphenyl]-4-yl}-2-({2',4',6'-trimethyl-[1,1'-biphenyl]-4-yl}carbamoyl)ethyl]phenyl}formamido)ethane-1-sulfonic acid

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
8.375359798796545

> <ALOGPS_LOGS>
-7.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.752223688778875

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.400506580884796

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6930546282671246

> <JCHEM_POLAR_SURFACE_AREA>
112.57

> <JCHEM_REFRACTIVITY>
207.63669999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-05 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>
DB14779

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
LGD-6972

$$$$