ID: ALA4097372

Max Phase: Preclinical

Molecular Formula: C11H6F3N3O4S

Molecular Weight: 333.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1OC(F)(F)F

Standard InChI:  InChI=1S/C11H6F3N3O4S/c12-11(13,14)21-7-4-2-1-3-6(7)9(18)16-10-15-5-8(22-10)17(19)20/h1-5H,(H,15,16,18)

Standard InChI Key:  AOBXGXBHBCYFNI-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: 333.25

Molecular Weight (Monoisotopic): 333.0031

AlogP: 3.20

#Rotatable Bonds: 4

Polar Surface Area: 94.36

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.66

CX Basic pKa:

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.68

Np Likeness Score: -2.18

References

1. Buchieri MV, Cimino M, Rebollo-Ramirez S, Beauvineau C, Cascioferro A, Favre-Rochex S, Helynck O, Naud-Martin D, Larrouy-Maumus G, Munier-Lehmann H, Gicquel B..  (2017)  Nitazoxanide Analogs Require Nitroreduction for Antimicrobial Activity in Mycobacterium smegmatis.,  60  (17): [PMID:28846409] [10.1021/acs.jmedchem.7b00726]

Source

Source(1):

• Scientific Literature