5,6-dimethyl-1-(2-methylbenzyl)-1H-benzo[d]imidazole

ID: ALA2270737

Chembl Id: CHEMBL2270737

Cas Number: 141472-87-9

PubChem CID: 962373

Max Phase: Preclinical

Molecular Formula: C17H18N2

Molecular Weight: 250.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc2ncn(Cc3ccccc3C)c2cc1C

Standard InChI:  InChI=1S/C17H18N2/c1-12-6-4-5-7-15(12)10-19-11-18-16-8-13(2)14(3)9-17(16)19/h4-9,11H,10H2,1-3H3

Standard InChI Key:  YMKONXNMRYCBLV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2270737

   5,6-Dimethyl-1-[(2-methylphenyl)methyl]benzimidazole

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: 250.34

Molecular Weight (Monoisotopic): 250.1470

AlogP: 4.01

#Rotatable Bonds: 2

Polar Surface Area: 17.82

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.93

CX LogP: 4.75

CX LogD: 4.73

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.67

Np Likeness Score: -1.50

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