Mrv2304 05092316042D          

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M  END
> <DATABASE_ID>
DB17760

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CC1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC1=CC=CC=C1)\C=C\S(=O)(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H38N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,19,24,28,30H,17-18,20-23,25H2,1H3,(H,33,37)(H,34,38)/b24-19+/t28-,30-/m0/s1

> <INCHI_KEY>
RHJLQMVZXQKJKB-FPHSVDBKSA-N

> <FORMULA>
C32H38N4O4S

> <MOLECULAR_WEIGHT>
574.74

> <EXACT_MASS>
574.261376894

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0002575993671337

> <JCHEM_AVERAGE_POLARIZABILITY>
62.227993171300525

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(1E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-2-{[(E)-4-methylpiperazine-1-carbonyl]amino}-3-phenylpropanamide

> <JCHEM_LOGP>
3.9619344793333324

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
98.82

> <JCHEM_REFRACTIVITY>
162.2231

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-2-[(E)-4-methylpiperazine-1-carbonylamino]-3-phenylpropanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17760

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
K-777

> <SYNONYMS>
1-piperazinecarboxamide, 4-methyl-n-((1s)-2-oxo-2-(((1s)-1-(2-phenylethyl)-3-(phenylsulfonyl)-2-propen-1-yl)amino)-1-(phenylmethyl)ethyl)-; 1-piperazinecarboxamide, 4-methyl-n-((1s)-2-oxo-2-(((1s)-1-(2-phenylethyl)-3-(phenylsulfonyl)-2-propenyl)amino)-1-(phenylmethyl)ethyl)-; 4-methylpiperazine-1-carboxylic acid [1-(3-benzenesufonyl-1-phenethylallyl-carbamoyl)-2-phenylethyl] amide; 4-methylpiperazine-1-carboxylic acid(1-((3-benzenesufonyl-1-phenethylallyl)carbamoyl)-2-phenylethyl)amide; K-1177; K-777; K1177; SLV-213

$$$$