Mrv2304 09072316002D          

 33 35  0  0  1  0            999 V2000
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   -3.6829   -7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8546   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB18022

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)[C@H](CC(O)=O)NC(=O)NC1=C(O)C(C)=CN(CC2=CC=CC=C2Cl)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H24ClN3O5/c1-14-7-9-16(10-8-14)19(11-20(29)30)26-24(33)27-21-22(31)15(2)12-28(23(21)32)13-17-5-3-4-6-18(17)25/h3-10,12,19,31H,11,13H2,1-2H3,(H,29,30)(H2,26,27,33)/t19-/m0/s1

> <INCHI_KEY>
JRGSXHUFFDTFCN-IBGZPJMESA-N

> <FORMULA>
C24H24ClN3O5

> <MOLECULAR_WEIGHT>
469.92

> <EXACT_MASS>
469.1404486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8630445644282212

> <JCHEM_AVERAGE_POLARIZABILITY>
48.149579066175676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-[({1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-1,2-dihydropyridin-3-yl}carbamoyl)amino]-3-(4-methylphenyl)propanoic acid

> <JCHEM_LOGP>
3.2510329639999997

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.736054494205668

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.045522367497596

> <JCHEM_PKA_STRONGEST_BASIC>
0.799778067821929

> <JCHEM_POLAR_SURFACE_AREA>
118.97

> <JCHEM_REFRACTIVITY>
125.28379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[({1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxopyridin-3-yl}carbamoyl)amino]-3-(4-methylphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18022

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AVA-4746

> <SYNONYMS>
(3s)-3-(((1-(2-chlorobenzyl)-4-hydroxy-5-methyl-2-oxo-1,2-dihydropyridin-3yl)amino)carbonyl)amino-3-(4-methylphenyl)propanoic acid; Benzenepropanoic acid, .beta.-((((1-((2-chlorophenyl)methyl)-1,2-dihydro-4-hydroxy-5-methyl-2-oxo-3-pyridinyl)amino)carbonyl)amino)-4-methyl-, (.beta.s)-

> <SALTS>
AVA-4746 sodium

$$$$