2-Methyl-N-phenylimidazo[1,2-a]pyridine-3-carboxamide

ID: ALA3310312

Cas Number: 62772-71-8

PubChem CID: 797916

Max Phase: Preclinical

Molecular Formula: C15H13N3O

Molecular Weight: 251.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc2ccccn2c1C(=O)Nc1ccccc1

Standard InChI:  InChI=1S/C15H13N3O/c1-11-14(18-10-6-5-9-13(18)16-11)15(19)17-12-7-3-2-4-8-12/h2-10H,1H3,(H,17,19)

Standard InChI Key:  RZERHEVSIGJSIA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.4022   -3.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877   -4.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877   -4.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4022   -5.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1166   -4.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1166   -4.0581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5737   -2.8386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3942   -2.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297   -3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5367   -3.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7916   -4.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1201   -3.0942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9169   -3.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003   -2.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2972   -2.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5107   -3.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9274   -4.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1305   -4.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067   -2.0379    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:

   

   ALA3310312

   2-methyl-N-phenylimidazo[1,2-a]pyridine-3-carboxamide

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: 251.29

Molecular Weight (Monoisotopic): 251.1059

AlogP: 2.90

#Rotatable Bonds: 2

Polar Surface Area: 46.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.24

CX LogP: 1.90

CX LogD: 1.90

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.76

Np Likeness Score: -2.33

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