Mrv1909 05201915362D          

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M  END
> <DATABASE_ID>
DB15460

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(CC1=CC=C(F)C=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)C1=CC=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H29FN2O4/c1-28(2,18-19-8-14-23(29)15-9-19)31-27(35)24(16-17-25(32)33)30-26(34)22-12-10-21(11-13-22)20-6-4-3-5-7-20/h3-15,24H,16-18H2,1-2H3,(H,30,34)(H,31,35)(H,32,33)/t24-/m0/s1

> <INCHI_KEY>
JWQMTWCFNZSLNR-DEOSSOPVSA-N

> <FORMULA>
C28H29FN2O4

> <MOLECULAR_WEIGHT>
476.548

> <EXACT_MASS>
476.211135585

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
50.96149903812693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-({[1,1'-biphenyl]-4-yl}formamido)-4-{[1-(4-fluorophenyl)-2-methylpropan-2-yl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.658105787333334

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.653394216929652

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.250581789256006

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1941740601452788

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
131.8981

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-04 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>
DB15460

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AGG-523

$$$$