1-methyl-2-phenyl-1H-benzo[d]imidazole

ID: ALA2046760

Cas Number: 2622-63-1

PubChem CID: 75807

Product Number: M694518, Order Now?

Max Phase: Preclinical

Molecular Formula: C14H12N2

Molecular Weight: 208.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(-c2ccccc2)nc2ccccc21

Standard InChI:  InChI=1S/C14H12N2/c1-16-13-10-6-5-9-12(13)15-14(16)11-7-3-2-4-8-11/h2-10H,1H3

Standard InChI Key:  POSRBSJJCMKQNU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.1902    2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891    1.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9039    1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9021    3.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6175    2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6177    1.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4082    1.6452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8965    2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4078    2.9898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7183    2.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1304    1.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9546    1.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3677    2.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9505    3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1277    3.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6633    0.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  8 10  1  0
  5  4  2  0
  7 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2046760

   1-Methyl-2-phenyl-1H-benzo[d]imidazole

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: 208.26

Molecular Weight (Monoisotopic): 208.1000

AlogP: 3.24

#Rotatable Bonds: 1

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: 4.81

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.60

Np Likeness Score: -1.19

References

1. Siiskonen A, Keurulainen L, Salin O, Kiuru P, Pohjala L, Vuorela P, Yli-Kauhaluoma J..  (2012)  Conformation study of 2-arylbenzimidazoles as inhibitors of Chlamydia pneumoniae growth.,  22  (14): [PMID:22695128] [10.1016/j.bmcl.2012.05.023]

Source

Source(1):

• Scientific Literature