ID: ALA523239

Max Phase: Preclinical

Molecular Formula: C16H15ClF3N3O

Molecular Weight: 357.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1ncc(C(=O)Nc2ccccc2C(F)(F)F)nc1Cl

Standard InChI:  InChI=1S/C16H15ClF3N3O/c1-15(2,3)12-13(17)22-11(8-21-12)14(24)23-10-7-5-4-6-9(10)16(18,19)20/h4-8H,1-3H3,(H,23,24)

Standard InChI Key:  ADITUWUYQNGTGU-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: 357.76

Molecular Weight (Monoisotopic): 357.0856

AlogP: 4.70

#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: 13.34

CX Basic pKa:

CX LogP: 4.65

CX LogD: 4.65

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.85

Np Likeness Score: -1.75

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