ID: ALA3637823

Max Phase: Preclinical

Molecular Formula: C21H22ClN3OS

Molecular Weight: 399.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)Oc1ccc(-c2nnc(-c3ccc4c(c3)CCNCC4)s2)cc1Cl

Standard InChI:  InChI=1S/C21H22ClN3OS/c1-13(2)26-19-6-5-17(12-18(19)22)21-25-24-20(27-21)16-4-3-14-7-9-23-10-8-15(14)11-16/h3-6,11-13,23H,7-10H2,1-2H3

Standard InChI Key:  XBSKAZRTIYWPDS-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: 399.95

Molecular Weight (Monoisotopic): 399.1172

AlogP: 5.00

#Rotatable Bonds: 4

Polar Surface Area: 47.04

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.94

CX LogP: 4.90

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.67

Np Likeness Score: -0.98

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