2-Methyl-N-(pyridin-2-yl)imidazo[1,2-a]pyridine-3-carboxamide

ID: ALA3310314

PubChem CID: 118706419

Max Phase: Preclinical

Molecular Formula: C14H12N4O

Molecular Weight: 252.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc2ccccn2c1C(=O)Nc1ccccn1

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

Standard InChI Key:  ZSAQLNKCRGSROY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.0309   -4.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -4.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -5.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309   -6.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454   -5.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454   -4.8212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2024   -3.6017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229   -3.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -4.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654   -4.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4204   -5.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7488   -3.8573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5457   -4.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -3.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9260   -3.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1395   -4.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5561   -5.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7592   -4.8678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354   -2.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  7  8  1  0
  8  9  2  0
  6  9  1  0
  1  7  2  0
 10 11  2  0
 10 12  1  0
  9 10  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 12 13  1  0
  8 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3310314

   ---

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: 252.28

Molecular Weight (Monoisotopic): 252.1011

AlogP: 2.29

#Rotatable Bonds: 2

Polar Surface Area: 59.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.24

CX LogP: 1.28

CX LogD: 1.28

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.76

Np Likeness Score: -2.55

References

1. Samala G, Nallangi R, Devi PB, Saxena S, Yadav R, Sridevi JP, Yogeeswari P, Sriram D..  (2014)  Identification and development of 2-methylimidazo[1,2-a]pyridine-3-carboxamides as Mycobacterium tuberculosis pantothenate synthetase inhibitors.,  22  (15): [PMID:24953948] [10.1016/j.bmc.2014.05.038]

Source

Source(1):

• Scientific Literature