ID: ALA510601

Max Phase: Preclinical

Molecular Formula: C12H8F3N3O

Molecular Weight: 267.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1cccc(C(F)(F)F)c1)c1cnccn1

Standard InChI:  InChI=1S/C12H8F3N3O/c13-12(14,15)8-2-1-3-9(6-8)18-11(19)10-7-16-4-5-17-10/h1-7H,(H,18,19)

Standard InChI Key:  HSMQXQUUMWQMJA-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: 267.21

Molecular Weight (Monoisotopic): 267.0619

AlogP: 2.75

#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: 13.82

CX Basic pKa:

CX LogP: 1.89

CX LogD: 1.89

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.91

Np Likeness Score: -2.27

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]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays