ID: ALA496349

Max Phase: Preclinical

Molecular Formula: C12H10ClN3O

Molecular Weight: 247.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(NC(=O)c2cncc(Cl)n2)cc1

Standard InChI:  InChI=1S/C12H10ClN3O/c1-8-2-4-9(5-3-8)15-12(17)10-6-14-7-11(13)16-10/h2-7H,1H3,(H,15,17)

Standard InChI Key:  PNTFOZOLBXNNAB-UHFFFAOYSA-N

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

Properties

Molecular Weight: 247.69

Molecular Weight (Monoisotopic): 247.0512

AlogP: 2.69

#Rotatable Bonds: 2

Polar Surface Area: 54.88

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.78

CX Basic pKa:

CX LogP: 2.35

CX LogD: 2.35

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.89

Np Likeness Score: -1.82

References

1. Dolezal M, Dolezal M, Cmedlova P, Palek L, Vinsova J, Kunes J, Buchta V, Jampilek J, Kralova K..  (2008)  Synthesis and antimycobacterial evaluation of substituted pyrazinecarboxamides.,  43  (5): [PMID:17870211] [10.1016/j.ejmech.2007.07.013]

Source

Source(1):

• Scientific Literature