ID: ALA496348

Max Phase: Preclinical

Molecular Formula: C12H7ClF3N3O

Molecular Weight: 301.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1cccc(C(F)(F)F)c1)c1cncc(Cl)n1

Standard InChI:  InChI=1S/C12H7ClF3N3O/c13-10-6-17-5-9(19-10)11(20)18-8-3-1-2-7(4-8)12(14,15)16/h1-6H,(H,18,20)

Standard InChI Key:  VXNCEYUSHOKAAC-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: 301.66

Molecular Weight (Monoisotopic): 301.0230

AlogP: 3.40

#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: 13.43

CX Basic pKa:

CX LogP: 2.72

CX LogD: 2.72

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.92

Np Likeness Score: -2.05

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