ID: ALA2098086

Max Phase: Preclinical

Molecular Formula: C19H16N2O3S

Molecular Weight: 352.42

Molecule Type: Small molecule

Representations

Synonyms (2): TCMDC-143059 | GSK676381A
Synonyms from Alternative Forms(2):

Canonical SMILES:  O=C(NNC(=O)c1cccs1)c1ccc(OCc2ccccc2)cc1

Standard InChI:  InChI=1S/C19H16N2O3S/c22-18(20-21-19(23)17-7-4-12-25-17)15-8-10-16(11-9-15)24-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,20,22)(H,21,23)

Standard InChI Key:  CDOMTLKBWDWTGT-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: 352.42

Molecular Weight (Monoisotopic): 352.0882

AlogP: 3.40

#Rotatable Bonds: 5

Polar Surface Area: 67.43

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.60

CX Basic pKa:

CX LogP: 3.57

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.69

Np Likeness Score: -1.64

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