ID: ALA2098094

Max Phase: Preclinical

Molecular Formula: C24H23ClN2O

Molecular Weight: 390.91

Molecule Type: Small molecule

Representations

Synonyms (2): TCMDC-143068 | GSK1633249A
Synonyms from Alternative Forms(2):

Canonical SMILES:  O=C(NC1CCN(Cc2ccccc2)C1)c1cccc(-c2ccc(Cl)cc2)c1

Standard InChI:  InChI=1S/C24H23ClN2O/c25-22-11-9-19(10-12-22)20-7-4-8-21(15-20)24(28)26-23-13-14-27(17-23)16-18-5-2-1-3-6-18/h1-12,15,23H,13-14,16-17H2,(H,26,28)

Standard InChI Key:  NHFBFWCVJQVPBA-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: 390.91

Molecular Weight (Monoisotopic): 390.1499

AlogP: 5.01

#Rotatable Bonds: 5

Polar Surface Area: 32.34

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.02

CX LogP: 4.99

CX LogD: 4.28

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.66

Np Likeness Score: -1.58

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