SID24818272

ID: ALA1569394

Cas Number: 477852-38-3

PubChem CID: 2766511

Max Phase: Preclinical

Molecular Formula: C15H12ClN3O

Molecular Weight: 285.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc2ccccn2c1C(=O)Nc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C15H12ClN3O/c1-10-14(19-9-3-2-4-13(19)17-10)15(20)18-12-7-5-11(16)6-8-12/h2-9H,1H3,(H,18,20)

Standard InChI Key:  LNLJMJRUVVKNEU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.6050   -4.7403    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -2.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613   -0.3908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767    0.6892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148   -1.6018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767   -0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613    0.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918    0.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -1.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758   -0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758    0.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599   -2.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903    0.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1668    0.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -2.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500   -3.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4570   -3.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020   -3.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0
  2  9  2  0
  3  6  1  0
  3  7  1  0
  3 10  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  5 12  1  0
  6  8  2  0
  6  9  1  0
  7 11  1  0
  8 15  1  0
 10 13  2  0
 11 14  2  0
 12 16  2  0
 12 17  1  0
 13 14  1  0
 16 19  1  0
 17 20  2  0
 18 19  2  0
 18 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1569394

   N-(4-chlorophenyl)-2-methylimidazo[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: 285.73

Molecular Weight (Monoisotopic): 285.0669

AlogP: 3.55

#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: 2.51

CX LogD: 2.51

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: -2.54

References

1. PubChem BioAssay data set, 

2. 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(2):

• Scientific Literature
• PubChem BioAssays