ID: ALA2098090

Max Phase: Preclinical

Molecular Formula: C28H37F6N3O6S

Molecular Weight: 429.63

Molecule Type: Small molecule

Representations

Synonyms (2): SB-811154-V | TCMDC-143064
Synonyms from Alternative Forms(2):

Canonical SMILES:  CCCc1ccc(S(=O)(=O)Nc2cc(CN3CCN(CCC)CC3)ccc2C)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C24H35N3O2S.2C2HF3O2/c1-4-6-21-9-11-23(12-10-21)30(28,29)25-24-18-22(8-7-20(24)3)19-27-16-14-26(13-5-2)15-17-27;2*3-2(4,5)1(6)7/h7-12,18,25H,4-6,13-17,19H2,1-3H3;2*(H,6,7)

Standard InChI Key:  OMYOXCQWLCDXPY-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: 429.63

Molecular Weight (Monoisotopic): 429.2450

AlogP: 4.28

#Rotatable Bonds: 9

Polar Surface Area: 52.65

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.88

CX Basic pKa: 8.48

CX LogP: 4.35

CX LogD: 4.03

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.65

Np Likeness Score: -1.56

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