ID: ALA496182

Max Phase: Preclinical

Molecular Formula: C11H7ClFN3O

Molecular Weight: 251.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(F)cc1)c1cncc(Cl)n1

Standard InChI:  InChI=1S/C11H7ClFN3O/c12-10-6-14-5-9(16-10)11(17)15-8-3-1-7(13)2-4-8/h1-6H,(H,15,17)

Standard InChI Key:  PCLKITBTJNMODG-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: 251.65

Molecular Weight (Monoisotopic): 251.0262

AlogP: 2.52

#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: 13.51

CX Basic pKa:

CX LogP: 1.98

CX LogD: 1.98

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.89

Np Likeness Score: -2.12

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