ID: ALA3637826

Max Phase: Preclinical

Molecular Formula: C14H15NO2

Molecular Weight: 229.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1cc2ccccc2cc1C(=O)NC

Standard InChI:  InChI=1S/C14H15NO2/c1-3-17-13-9-11-7-5-4-6-10(11)8-12(13)14(16)15-2/h4-9H,3H2,1-2H3,(H,15,16)

Standard InChI Key:  BWTDZAAFNWHDGR-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: 229.28

Molecular Weight (Monoisotopic): 229.1103

AlogP: 2.60

#Rotatable Bonds: 3

Polar Surface Area: 38.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.24

CX LogD: 2.24

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.88

Np Likeness Score: -1.02

References

1. Rebollo-Lopez, M. J.; Lelièvre, J.; Alvarez-Gomez, D.; Castro-Pichel, J.; Martínez-Jiménez, F.; Papadatos, G.; Kumar, V.; Colmenarejo, G.; Mugumbate, G.; Hurle, M.; Barroso, V.; Young, R. J.; Martinez-Hoyos, M.; González del Río, R.; Bates, R. H.; Lopez-Roman, E. M.; Mendoza-Losana, A.; Brown, J. R.; Alvarez-Ruiz, E.; Marti-Renom, M. A.; Overington, J. P.; Cammack, N.; Ballell, L.; Barros-Aguire, D., . GSK Tres Cantos Follow-up TB Screening Data.,  [10.6019/CHEMBL3637782]

Source

Source(1):

• GSK Tuberculosis Screening