2-(4-Pyridyl)-1H-benzimidazole-5-carbonitrile

ID: ALA4634210

Cas Number: 1421262-04-5

PubChem CID: 73996301

Max Phase: Preclinical

Molecular Formula: C13H8N4

Molecular Weight: 220.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc2[nH]c(-c3ccncc3)nc2c1

Standard InChI:  InChI=1S/C13H8N4/c14-8-9-1-2-11-12(7-9)17-13(16-11)10-3-5-15-6-4-10/h1-7H,(H,16,17)

Standard InChI Key:  YVSAFCCYZKPWGE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.6871  -27.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6860  -28.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940  -28.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922  -26.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1008  -27.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1011  -28.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8798  -28.3859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3608  -27.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8793  -27.0613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1780  -27.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5831  -28.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3995  -28.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8086  -27.7251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3954  -27.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5803  -27.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787  -26.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709  -26.5008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 16 17  3  0
  1 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4634210

   2-(Pyridin-4-yl)-1H-benzo[d]imidazole-6-carbonitrile

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 220.24

Molecular Weight (Monoisotopic): 220.0749

AlogP: 2.50

#Rotatable Bonds: 1

Polar Surface Area: 65.36

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.10

CX Basic pKa: 4.71

CX LogP: 1.92

CX LogD: 1.92

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.68

Np Likeness Score: -1.67

References

1. Scott F, Fala AM, Pennicott LE, Reuillon TD, Massirer KB, Elkins JM, Ward SE..  (2020)  Development of 2-(4-pyridyl)-benzimidazoles as PKN2 chemical tools to probe cancer.,  30  (8): [PMID:32085971] [10.1016/j.bmcl.2020.127040]

Source

Source(1):

• Scientific Literature