Mrv2304 09272319212D          

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M  END
> <DATABASE_ID>
DB18488

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC[C@@H](NC(=O)N1[C@@H](OC2=CC=C(C=C2)C(=O)N2CCN(C)CC2)C(CC)(CC)C1=O)C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H40N4O6/c1-5-8-24(22-11-14-25-26(19-22)40-20-39-25)32-30(38)35-28(37)31(6-2,7-3)29(35)41-23-12-9-21(10-13-23)27(36)34-17-15-33(4)16-18-34/h9-14,19,24,29H,5-8,15-18,20H2,1-4H3,(H,32,38)/t24-,29+/m1/s1

> <INCHI_KEY>
ZSDCIRYNTCVTMF-GIGWZHCTSA-N

> <FORMULA>
C31H40N4O6

> <MOLECULAR_WEIGHT>
564.683

> <EXACT_MASS>
564.294785024

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.4319945060517703

> <JCHEM_AVERAGE_POLARIZABILITY>
61.96883946343739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(1R)-1-(2H-1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide

> <JCHEM_LOGP>
4.845018596333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.74882304534745

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.029848800872573

> <JCHEM_PKA_STRONGEST_BASIC>
7.4599819662031335

> <JCHEM_POLAR_SURFACE_AREA>
100.65

> <JCHEM_REFRACTIVITY>
153.05469999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1R)-1-(2H-1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18488

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
DMP-777

> <SYNONYMS>
1-AZETIDINECARBOXAMIDE, N-((1R)-1-(1,3-BENZODIOXOL-5-YL)BUTYL)-3,3-DIETHYL-2-(4-((4-METHYL-1-PIPERAZINYL)CARBONYL)PHENOXY)-4-OXO-, (2S)-

$$$$