ID: ALA2098089

Max Phase: Preclinical

Molecular Formula: C24H25NO2

Molecular Weight: 359.47

Molecule Type: Small molecule

Representations

Synonyms (2): SB-747683 | TCMDC-143063
Synonyms from Alternative Forms(2):

Canonical SMILES:  CCCCNC(=O)c1cccc(-c2ccc(OCc3ccccc3)cc2)c1

Standard InChI:  InChI=1S/C24H25NO2/c1-2-3-16-25-24(26)22-11-7-10-21(17-22)20-12-14-23(15-13-20)27-18-19-8-5-4-6-9-19/h4-15,17H,2-3,16,18H2,1H3,(H,25,26)

Standard InChI Key:  GRDDWVUXLQAFIY-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: 359.47

Molecular Weight (Monoisotopic): 359.1885

AlogP: 5.46

#Rotatable Bonds: 8

Polar Surface Area: 38.33

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:

CX LogP: 5.59

CX LogD: 5.59

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.54

Np Likeness Score: -0.93

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