ID: ALA2098093

Max Phase: Preclinical

Molecular Formula: C29H32F3N7O3

Molecular Weight: 469.59

Molecule Type: Small molecule

Representations

Synonyms (2): TCMDC-143067 | GSK1325216A
Synonyms from Alternative Forms(2):

Canonical SMILES:  O=C(O)C(F)(F)F.Oc1ccc(CCNc2nc(NCc3cccc4ccccc34)nc(NC3CCNCC3)n2)cc1

Standard InChI:  InChI=1S/C27H31N7O.C2HF3O2/c35-23-10-8-19(9-11-23)12-17-29-25-32-26(34-27(33-25)31-22-13-15-28-16-14-22)30-18-21-6-3-5-20-4-1-2-7-24(20)21;3-2(4,5)1(6)7/h1-11,22,28,35H,12-18H2,(H3,29,30,31,32,33,34);(H,6,7)

Standard InChI Key:  FNQSOLYJEXBJJJ-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: 469.59

Molecular Weight (Monoisotopic): 469.2590

AlogP: 4.16

#Rotatable Bonds: 9

Polar Surface Area: 107.02

Molecular Species: BASE

HBA: 8

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.45

CX Basic pKa: 9.84

CX LogP: 3.87

CX LogD: 0.46

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.25

Np Likeness Score: -0.60

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