1-(3-methoxybenzyl)-5,6-dimethyl-1H-benzo[d]imidazole

ID: ALA2270738

Chembl Id: CHEMBL2270738

PubChem CID: 15034536

Max Phase: Preclinical

Molecular Formula: C17H18N2O

Molecular Weight: 266.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(Cn2cnc3cc(C)c(C)cc32)c1

Standard InChI:  InChI=1S/C17H18N2O/c1-12-7-16-17(8-13(12)2)19(11-18-16)10-14-5-4-6-15(9-14)20-3/h4-9,11H,10H2,1-3H3

Standard InChI Key:  CFHDNJUOACZZDR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2270738

   1-[(3-Methoxyphenyl)methyl]-5,6-dimethylbenzimidazole

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: 266.34

Molecular Weight (Monoisotopic): 266.1419

AlogP: 3.71

#Rotatable Bonds: 3

Polar Surface Area: 27.05

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.93

CX LogP: 4.08

CX LogD: 4.06

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.72

Np Likeness Score: -1.46

References

1. Vlaovic D, Canadanovic-Brunet J, Balaz J, Juranic I, Djokovic D, Mackenzie K.  (1992)  Synthesis, AntiBacteriol, and Antifungal Activities of Some New Benzimidazoles,  56  (2): [10.1271/bbb.56.199]

Source

Source(1):

• Scientific Literature