ID: ALA2098082

Max Phase: Preclinical

Molecular Formula: C16H23N3OS

Molecular Weight: 305.45

Molecule Type: Small molecule

Representations

Synonyms (2): TCMDC-143055 | GSK1712788A
Synonyms from Alternative Forms(2):

Canonical SMILES:  Cc1ccc2nc(SCC(=O)N(C(C)C)C(C)C)[nH]c2c1

Standard InChI:  InChI=1S/C16H23N3OS/c1-10(2)19(11(3)4)15(20)9-21-16-17-13-7-6-12(5)8-14(13)18-16/h6-8,10-11H,9H2,1-5H3,(H,17,18)

Standard InChI Key:  LRTPCNVRVFSJAE-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: 305.45

Molecular Weight (Monoisotopic): 305.1562

AlogP: 3.61

#Rotatable Bonds: 5

Polar Surface Area: 48.99

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.61

CX Basic pKa: 4.40

CX LogP: 3.44

CX LogD: 3.44

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.86

Np Likeness Score: -2.12

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