ID: ALA495542

Max Phase: Preclinical

Molecular Formula: C15H15ClFN3O

Molecular Weight: 307.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1ncc(C(=O)Nc2ccc(F)cc2)nc1Cl

Standard InChI:  InChI=1S/C15H15ClFN3O/c1-15(2,3)12-13(16)20-11(8-18-12)14(21)19-10-6-4-9(17)5-7-10/h4-8H,1-3H3,(H,19,21)

Standard InChI Key:  NFKBRWOBVLYDKY-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: 307.76

Molecular Weight (Monoisotopic): 307.0888

AlogP: 3.82

#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: 13.71

CX Basic pKa:

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.92

Np Likeness Score: -1.85

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