N,N-Dimethyl-2-(4-pyridyl)-1H-benzimidazole-4-carboxamide

ID: ALA4649365

PubChem CID: 156021950

Max Phase: Preclinical

Molecular Formula: C15H14N4O

Molecular Weight: 266.30

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H14N4O/c1-19(2)15(20)11-4-3-5-12-13(11)18-14(17-12)10-6-8-16-9-7-10/h3-9H,1-2H3,(H,17,18)

Standard InChI Key:  KTZNTLONNUBFSD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   21.4932  -13.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4920  -14.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2001  -15.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1983  -13.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9069  -13.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9072  -14.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6858  -14.8609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1669  -14.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6854  -13.5364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9841  -14.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3891  -14.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2056  -14.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6147  -14.2002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2015  -13.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3864  -13.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1959  -12.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9023  -12.1564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4869  -12.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6113  -12.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8999  -11.3392    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
 17 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4649365

   ---

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: 266.30

Molecular Weight (Monoisotopic): 266.1168

AlogP: 2.33

#Rotatable Bonds: 2

Polar Surface Area: 61.88

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.26

CX Basic pKa: 4.42

CX LogP: 1.36

CX LogD: 1.36

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -1.32

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