ID: ALA2098091

Max Phase: Preclinical

Molecular Formula: C27H29ClF3N5O4

Molecular Weight: 465.99

Molecule Type: Small molecule

Representations

Synonyms (2): TCMDC-143065 | GSK1106139A
Synonyms from Alternative Forms(2):

Canonical SMILES:  O=C(NCCCn1nc(Cl)c(N2CCCNCC2)cc1=O)c1ccc(-c2ccccc2)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C25H28ClN5O2.C2HF3O2/c26-24-22(30-15-4-12-27-14-17-30)18-23(32)31(29-24)16-5-13-28-25(33)21-10-8-20(9-11-21)19-6-2-1-3-7-19;3-2(4,5)1(6)7/h1-3,6-11,18,27H,4-5,12-17H2,(H,28,33);(H,6,7)

Standard InChI Key:  GTZROMGWJHARMD-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: 465.99

Molecular Weight (Monoisotopic): 465.1932

AlogP: 3.18

#Rotatable Bonds: 7

Polar Surface Area: 79.26

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.73

CX LogP: 2.40

CX LogD: 0.12

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.52

Np Likeness Score: -1.33

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