ID: ALA526290

Max Phase: Preclinical

Molecular Formula: C16H16F3N3O

Molecular Weight: 323.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1cnc(C(=O)Nc2cccc(C(F)(F)F)c2)cn1

Standard InChI:  InChI=1S/C16H16F3N3O/c1-15(2,3)13-9-20-12(8-21-13)14(23)22-11-6-4-5-10(7-11)16(17,18)19/h4-9H,1-3H3,(H,22,23)

Standard InChI Key:  YGQOOMWDDQJVEC-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: 323.32

Molecular Weight (Monoisotopic): 323.1245

AlogP: 4.05

#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: 13.99

CX Basic pKa:

CX LogP: 3.82

CX LogD: 3.82

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.91

Np Likeness Score: -1.83

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