Mrv2304 09082321442D          

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M  END
> <DATABASE_ID>
DB18073

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)N[C@@H](CC(O)=O)C(=O)COC1=C(F)C(F)=CC(F)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C22H17F6N3O7/c1-8(29-21(36)22(37)31-18-9(23)3-2-4-10(18)24)20(35)30-13(6-15(33)34)14(32)7-38-19-16(27)11(25)5-12(26)17(19)28/h2-5,8,13H,6-7H2,1H3,(H,29,36)(H,30,35)(H,31,37)(H,33,34)/t8-,13-/m0/s1

> <INCHI_KEY>
VMPUKWSLCRUGSR-SDBXPKJASA-N

> <FORMULA>
C22H17F6N3O7

> <MOLECULAR_WEIGHT>
549.382

> <EXACT_MASS>
549.097068877

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.852246694743367

> <JCHEM_AVERAGE_POLARIZABILITY>
43.771131513651426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-[(2S)-2-{[(2,6-difluorophenyl)carbamoyl]formamido}propanamido]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

> <JCHEM_LOGP>
2.158441137333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.20822535553363

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.512092761614938

> <JCHEM_PKA_STRONGEST_BASIC>
2.2169341141536623

> <JCHEM_POLAR_SURFACE_AREA>
150.9

> <JCHEM_REFRACTIVITY>
114.15769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(2S)-2-{[(2,6-difluorophenyl)carbamoyl]formamido}propanamido]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18073

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
IDN-7314

> <SYNONYMS>
(s)-3-((s)-2-(2-((2,6-difluorophenyl)amino)-2-oxoacetamido)propanamido)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid; L-alaninamide, n-(2,6-difluorophenyl)-2-oxoglycyl-n-((1s)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-; N-(2,6-difluorophenyl)-2-oxoglycyl-n-((1s)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-l-alaninamide

$$$$