ID: ALA2153117

Max Phase: Preclinical

Molecular Formula: C10H6F3N3O3

Molecular Weight: 273.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1cn(-c2ccc(OC(F)(F)F)cc2)cn1

Standard InChI:  InChI=1S/C10H6F3N3O3/c11-10(12,13)19-8-3-1-7(2-4-8)15-5-9(14-6-15)16(17)18/h1-6H

Standard InChI Key:  PXSHHAWWLXVGQS-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: 273.17

Molecular Weight (Monoisotopic): 273.0361

AlogP: 2.68

#Rotatable Bonds: 3

Polar Surface Area: 70.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.60

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.64

Np Likeness Score: -1.83

References

1. Trunz BB, Jędrysiak R, Tweats D, Brun R, Kaiser M, Suwiński J, Torreele E..  (2011)  1-Aryl-4-nitro-1H-imidazoles, a new promising series for the treatment of human African trypanosomiasis.,  46  (5): [PMID:21353728] [10.1016/j.ejmech.2011.01.071]

Source

Source(1):

• Scientific Literature