ID: ALA2098085

Max Phase: Preclinical

Molecular Formula: C24H26F9N7O6S

Molecular Weight: 369.50

Molecule Type: Small molecule

Representations

Synonyms (2): TCMDC-143058 | GSK368523A
Synonyms from Alternative Forms(2):

Canonical SMILES:  CSc1nc2ccccc2n1-c1nccc(N2CCN(CCN)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C18H23N7S.3C2HF3O2/c1-26-18-21-14-4-2-3-5-15(14)25(18)17-20-8-6-16(22-17)24-12-10-23(9-7-19)11-13-24;3*3-2(4,5)1(6)7/h2-6,8H,7,9-13,19H2,1H3;3*(H,6,7)

Standard InChI Key:  BDRRHNKQNXDSOV-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: 369.50

Molecular Weight (Monoisotopic): 369.1736

AlogP: 1.62

#Rotatable Bonds: 5

Polar Surface Area: 76.10

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.37

CX LogP: 2.96

CX LogD: 1.02

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.68

Np Likeness Score: -1.98

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