SID7975878

ID: ALA1487172

PubChem CID: 681940

Max Phase: Preclinical

Molecular Formula: C15H19N3O

Molecular Weight: 257.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc2ccccn2c1C(=O)NC1CCCCC1

Standard InChI:  InChI=1S/C15H19N3O/c1-11-14(18-10-6-5-9-13(18)16-11)15(19)17-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,17,19)

Standard InChI Key:  NRVFVAJZWDWQBR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.2037   -1.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428   -0.2593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582    0.8206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -1.9120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582   -0.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428    0.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    0.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033   -1.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573   -0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573    0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718   -0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003   -2.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    0.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517    0.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4524   -3.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -2.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974   -4.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616   -3.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905   -4.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0
  2  5  1  0
  2  6  1  0
  2  9  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  4 12  1  0
  5  7  2  0
  5  8  1  0
  6 10  1  0
  7 14  1  0
  9 11  2  0
 10 13  2  0
 11 13  1  0
 12 15  1  0
 12 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1487172

   Cambridge id 5716232

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: 257.34

Molecular Weight (Monoisotopic): 257.1528

AlogP: 2.71

#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: 4.47

CX LogP: 1.68

CX LogD: 1.68

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.90

Np Likeness Score: -2.05

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