ID: ALA2098095

Max Phase: Preclinical

Molecular Formula: C19H15N3O2S

Molecular Weight: 349.42

Molecule Type: Small molecule

Representations

Synonyms (2): TCMDC-143069 | GSK922232A
Synonyms from Alternative Forms(2):

Canonical SMILES:  Cc1ccc2c(CC(=O)Nc3nc(-c4ccccn4)cs3)coc2c1

Standard InChI:  InChI=1S/C19H15N3O2S/c1-12-5-6-14-13(10-24-17(14)8-12)9-18(23)22-19-21-16(11-25-19)15-4-2-3-7-20-15/h2-8,10-11H,9H2,1H3,(H,21,22,23)

Standard InChI Key:  CUGWIWKVPBODHB-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: 349.42

Molecular Weight (Monoisotopic): 349.0885

AlogP: 4.44

#Rotatable Bonds: 4

Polar Surface Area: 68.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.90

CX Basic pKa: 1.15

CX LogP: 4.26

CX LogD: 4.15

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: -1.84

References

1. Ballell, L., Bates, R. H., Young, R. J., Alvarez-Gomez, D., Alvarez-Ruiz, E., Barroso, V., Blanco, D., Crespo, B., Escribano, J., Gonzalez, R., Lozano, S., Huss, S., Santos-Villarejo, A., Martin-Plaza, J. J., Mendoza, A., Rebollo-Lopez, M. J., Remuinan-Blanco, M., Lavandera, J. L., Perez-Herran, E., Gamo-Benito, F. J., Garcia-Bustos, J. F., Barros, D., Castro, J. P. and Cammack, N. GSK Tuberculosis Screening Data,  [10.6019/CHEMBL2095176]

Source

Source(1):

• GSK Tuberculosis Screening