Mrv2304 07172320312D          

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M  END
> <DATABASE_ID>
DBSALT003276

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN(C)CC(=O)N1CCC(CC1)C1=CC=C(NC(=O)C2=NC(=CN2)C#N)C(=C1)C1=CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C26H32N6O2.ClH/c1-31(2)17-24(33)32-12-10-18(11-13-32)20-8-9-23(22(14-20)19-6-4-3-5-7-19)30-26(34)25-28-16-21(15-27)29-25;/h6,8-9,14,16,18H,3-5,7,10-13,17H2,1-2H3,(H,28,29)(H,30,34);1H

> <INCHI_KEY>
MVPKLZHNOLVZAU-UHFFFAOYSA-N

> <FORMULA>
C26H33ClN6O2

> <MOLECULAR_WEIGHT>
497.04

> <EXACT_MASS>
496.235352

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9542127624295584

> <JCHEM_AVERAGE_POLARIZABILITY>
52.87940429699661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-cyano-N-[2-(cyclohex-1-en-1-yl)-4-{1-[2-(dimethylamino)acetyl]piperidin-4-yl}phenyl]-1H-imidazole-2-carboxamide hydrochloride

> <JCHEM_LOGP>
2.2731451988960445

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.129756664811737

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.166810783089868

> <JCHEM_PKA_STRONGEST_BASIC>
7.771025432150963

> <JCHEM_POLAR_SURFACE_AREA>
105.12

> <JCHEM_REFRACTIVITY>
134.8306

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-cyano-N-[2-(cyclohex-1-en-1-yl)-4-{1-[2-(dimethylamino)acetyl]piperidin-4-yl}phenyl]-1H-imidazole-2-carboxamide hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003276

> <NAME>
JNJ-28312141 hydrochloride

> <DRUG_DRUGBANK_ID>
DB17140

> <DRUG_NAME>
JNJ-28312141

> <CAS_NUMBER>
1149939-55-8

> <UNII>
9M5069B3F8

$$$$