ID: ALA3637821

Max Phase: Preclinical

Molecular Formula: C21H21FN4OS

Molecular Weight: 396.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1nc(-c2ccccn2)cs1)N1CCC(Cc2ccc(F)cc2)CC1

Standard InChI:  InChI=1S/C21H21FN4OS/c22-17-6-4-15(5-7-17)13-16-8-11-26(12-9-16)21(27)25-20-24-19(14-28-20)18-3-1-2-10-23-18/h1-7,10,14,16H,8-9,11-13H2,(H,24,25,27)

Standard InChI Key:  KPRMOLIOPCPHSJ-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: 396.49

Molecular Weight (Monoisotopic): 396.1420

AlogP: 4.83

#Rotatable Bonds: 4

Polar Surface Area: 58.12

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.77

CX Basic pKa: 1.15

CX LogP: 4.73

CX LogD: 4.58

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: -1.97

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