ID: ALA3637829

Max Phase: Preclinical

Molecular Formula: C18H20N2O3

Molecular Weight: 312.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(C(=O)NCCOc2ccccc2)[nH]c2c1C(=O)CCC2

Standard InChI:  InChI=1S/C18H20N2O3/c1-12-16-14(8-5-9-15(16)21)20-17(12)18(22)19-10-11-23-13-6-3-2-4-7-13/h2-4,6-7,20H,5,8-11H2,1H3,(H,19,22)

Standard InChI Key:  MOGQQJIVYRWYFF-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: 312.37

Molecular Weight (Monoisotopic): 312.1474

AlogP: 2.65

#Rotatable Bonds: 5

Polar Surface Area: 71.19

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.39

CX Basic pKa:

CX LogP: 2.28

CX LogD: 2.28

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.83

Np Likeness Score: -1.22

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