N-Methyl-2-(4-pyridyl)-1H-benzimidazole-4-carboxamide

ID: ALA4635777

PubChem CID: 156014136

Max Phase: Preclinical

Molecular Formula: C14H12N4O

Molecular Weight: 252.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cccc2[nH]c(-c3ccncc3)nc12

Standard InChI:  InChI=1S/C14H12N4O/c1-15-14(19)10-3-2-4-11-12(10)18-13(17-11)9-5-7-16-8-6-9/h2-8H,1H3,(H,15,19)(H,17,18)

Standard InChI Key:  NCDPXQNZHDOIDS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   12.3431  -13.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3420  -14.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0500  -14.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0482  -13.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7569  -13.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7571  -14.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5358  -14.5184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0168  -13.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5353  -13.1938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8340  -13.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2391  -14.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0555  -14.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4647  -13.8577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0514  -13.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2363  -13.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0458  -12.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7523  -11.8138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3369  -11.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4612  -12.2203    0.0000 C   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
  4 16  1  0
 16 17  1  0
 16 18  2  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4635777

   ---

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: 252.28

Molecular Weight (Monoisotopic): 252.1011

AlogP: 1.98

#Rotatable Bonds: 2

Polar Surface Area: 70.67

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.28

CX Basic pKa: 4.42

CX LogP: 1.14

CX LogD: 1.14

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.73

Np Likeness Score: -1.23

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