Mrv1902 03061922442D          

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M  END
> <DATABASE_ID>
DB01678

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N[C@@H](CC1=CC=C(OP(O)(O)=O)C(C=O)=C1)C(=O)N[C@H]1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H34N3O8P/c1-21(36)32-28(18-23-12-15-29(26(17-23)20-35)42-43(39,40)41)30(37)33-27-9-5-6-16-34(31(27)38)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,27-28H,5-6,9,16,18-19H2,1H3,(H,32,36)(H,33,37)(H2,39,40,41)/t27-,28-/m0/s1

> <INCHI_KEY>
SAFPHFWYRLLBFO-NSOVKSMOSA-N

> <FORMULA>
C31H34N3O8P

> <MOLECULAR_WEIGHT>
607.5907

> <EXACT_MASS>
607.208351591

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
61.86449380429292

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[(2S)-2-{[(3S)-1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]-2-formylphenoxy}phosphonic acid

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.620680709999999

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.720292524008952

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.754425425290971

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9362670418226207

> <JCHEM_POLAR_SURFACE_AREA>
162.34

> <JCHEM_REFRACTIVITY>
160.05309999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S)-2-{[(3S)-1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]-2-formylphenoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01678

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00280

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU84687

> <SYNONYMS>
N-acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-3-formyl-O-phosphonotyrosinamide

$$$$