ID: ALA2098084

Max Phase: Preclinical

Molecular Formula: C15H18BrNO2

Molecular Weight: 324.22

Molecule Type: Small molecule

Representations

Synonyms (2): TCMDC-143057 | GSK1900293A
Synonyms from Alternative Forms(2):

Canonical SMILES:  Cc1cc(Br)ccc1-c1ccc(CNCC(C)O)o1

Standard InChI:  InChI=1S/C15H18BrNO2/c1-10-7-12(16)3-5-14(10)15-6-4-13(19-15)9-17-8-11(2)18/h3-7,11,17-18H,8-9H2,1-2H3

Standard InChI Key:  FILFBWYYZNLJMW-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: 324.22

Molecular Weight (Monoisotopic): 323.0521

AlogP: 3.49

#Rotatable Bonds: 5

Polar Surface Area: 45.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.38

CX LogP: 3.17

CX LogD: 2.15

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.88

Np Likeness Score: -0.82

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