ID: ALA3113790

Max Phase: Preclinical

Molecular Formula: C14H10F3N3O

Molecular Weight: 293.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/N=N/c1ccc(C(F)(F)F)cc1)Nc1ccccc1

Standard InChI:  InChI=1S/C14H10F3N3O/c15-14(16,17)10-6-8-12(9-7-10)19-20-13(21)18-11-4-2-1-3-5-11/h1-9H,(H,18,21)/b20-19+

Standard InChI Key:  CFBKVFNLPKOMBA-FMQUCBEESA-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: 293.25

Molecular Weight (Monoisotopic): 293.0776

AlogP: 5.02

#Rotatable Bonds: 2

Polar Surface Area: 53.82

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.21

CX Basic pKa:

CX LogP: 4.39

CX LogD: 4.39

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: -1.31

References

1. Cappoen D, Majce V, Uythethofken C, Urankar D, Mathys V, Kočevar M, Verschaeve L, Polanc S, Huygen K, Košmrlj J..  (2014)  Biological evaluation of diazene derivatives as anti-tubercular compounds.,  74  [PMID:24448419] [10.1016/j.ejmech.2013.12.057]

Source

Source(1):

• Scientific Literature