ID: ALA3637815

Max Phase: Preclinical

Molecular Formula: C12H10N4O2S2

Molecular Weight: 306.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc2oc(SCC(=O)Nc3nccs3)nc2n1

Standard InChI:  InChI=1S/C12H10N4O2S2/c1-7-2-3-8-10(14-7)16-12(18-8)20-6-9(17)15-11-13-4-5-19-11/h2-5H,6H2,1H3,(H,13,15,17)

Standard InChI Key:  WZDNTLZQCPQIGQ-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: 306.37

Molecular Weight (Monoisotopic): 306.0245

AlogP: 2.72

#Rotatable Bonds: 4

Polar Surface Area: 80.91

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.86

CX Basic pKa: 0.94

CX LogP: 1.82

CX LogD: 1.69

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.75

Np Likeness Score: -2.74

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