Mrv1909 03022322202D          

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M  END
> <DATABASE_ID>
DB17576

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC(=NN1)C1=CC(C(=O)N2CCC(CC2)C2=CC=C(C=C2)C#N)=C(C)C=C1C1CCC1

> <INCHI_IDENTIFIER>
InChI=1S/C27H29N5O/c1-17-14-24(22-4-3-5-22)25(26-29-18(2)30-31-26)15-23(17)27(33)32-12-10-21(11-13-32)20-8-6-19(16-28)7-9-20/h6-9,14-15,21-22H,3-5,10-13H2,1-2H3,(H,29,30,31)

> <INCHI_KEY>
BBGOSBDSLYHMRA-UHFFFAOYSA-N

> <FORMULA>
C27H29N5O

> <MOLECULAR_WEIGHT>
439.563

> <EXACT_MASS>
439.237210574

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.116675845630963

> <JCHEM_AVERAGE_POLARIZABILITY>
50.885388976475355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}benzonitrile

> <JCHEM_LOGP>
5.241351174333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.776304915441393

> <JCHEM_PKA_STRONGEST_BASIC>
2.160874880072204

> <JCHEM_POLAR_SURFACE_AREA>
85.67

> <JCHEM_REFRACTIVITY>
142.1811

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17576

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Denifanstat

> <SYNONYMS>
Benzonitrile, 4-(1-(4-cyclobutyl-2-methyl-5-(3-methyl-1h-1,2,4-triazol-5-yl)benzoyl)-4-piperidinyl)-

$$$$