ID: ALA3637814

Max Phase: Preclinical

Molecular Formula: C12H5F3N6O2S

Molecular Weight: 354.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  FC(F)(F)c1nnc2ccc(Sc3nnc(-c4ccco4)o3)nn12

Standard InChI:  InChI=1S/C12H5F3N6O2S/c13-12(14,15)10-18-16-7-3-4-8(20-21(7)10)24-11-19-17-9(23-11)6-2-1-5-22-6/h1-5H

Standard InChI Key:  PWTJVNAVXWYYHS-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: 354.27

Molecular Weight (Monoisotopic): 354.0147

AlogP: 2.94

#Rotatable Bonds: 3

Polar Surface Area: 95.14

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.48

CX LogD: 2.48

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.55

Np Likeness Score: -2.72

References

1. Rebollo-Lopez, M. J.; Lelièvre, J.; Alvarez-Gomez, D.; Castro-Pichel, J.; Martínez-Jiménez, F.; Papadatos, G.; Kumar, V.; Colmenarejo, G.; Mugumbate, G.; Hurle, M.; Barroso, V.; Young, R. J.; Martinez-Hoyos, M.; González del Río, R.; Bates, R. H.; Lopez-Roman, E. M.; Mendoza-Losana, A.; Brown, J. R.; Alvarez-Ruiz, E.; Marti-Renom, M. A.; Overington, J. P.; Cammack, N.; Ballell, L.; Barros-Aguire, D., . GSK Tres Cantos Follow-up TB Screening Data.,  [10.6019/CHEMBL3637782]

Source

Source(1):

• GSK Tuberculosis Screening