ID: ALA3637830

Max Phase: Preclinical

Molecular Formula: C19H23N3O2S

Molecular Weight: 357.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CN2CCN(C(=O)/C=C/c3csc(C)n3)CC2)cc1

Standard InChI:  InChI=1S/C19H23N3O2S/c1-15-20-17(14-25-15)5-8-19(23)22-11-9-21(10-12-22)13-16-3-6-18(24-2)7-4-16/h3-8,14H,9-13H2,1-2H3/b8-5+

Standard InChI Key:  GSNHABFVSAKIRC-VMPITWQZSA-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: 357.48

Molecular Weight (Monoisotopic): 357.1511

AlogP: 2.82

#Rotatable Bonds: 5

Polar Surface Area: 45.67

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.66

CX LogP: 2.21

CX LogD: 2.13

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.77

Np Likeness Score: -1.14

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