2-(4-Adamantan-1-yl-phenoxymethyl)-N-phenyl-1H-benzo[d]imidazole-5-carboxamide

ID: ALA2207801

Chembl Id: CHEMBL2207801

PubChem CID: 71459765

Max Phase: Preclinical

Molecular Formula: C31H31N3O2

Molecular Weight: 477.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1)c1ccc2[nH]c(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc2c1

Standard InChI:  InChI=1S/C31H31N3O2/c35-30(32-25-4-2-1-3-5-25)23-6-11-27-28(15-23)34-29(33-27)19-36-26-9-7-24(8-10-26)31-16-20-12-21(17-31)14-22(13-20)18-31/h1-11,15,20-22H,12-14,16-19H2,(H,32,35)(H,33,34)

Standard InChI Key:  GDVRNOJTZDCGMJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2207801

   2-[[4-(1-adamantyl)phenoxy]methyl]-N-phenyl-3H-benzimidazole-5-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 477.61

Molecular Weight (Monoisotopic): 477.2416

AlogP: 6.86

#Rotatable Bonds: 6

Polar Surface Area: 67.01

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.52

CX Basic pKa: 3.72

CX LogP: 6.34

CX LogD: 6.34

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.32

Np Likeness Score: -1.22

References

1. Lee K, Goo JI, Jung HY, Kim M, Boovanahalli SK, Park HR, Kim MO, Kim DH, Lee HS, Choi Y..  (2012)  Discovery of a novel series of benzimidazole derivatives as diacylglycerol acyltransferase inhibitors.,  22  (24): [PMID:23141914] [10.1016/j.bmcl.2012.10.046]

Source

Source(1):

• Scientific Literature