ID: ALA3637811

Max Phase: Preclinical

Molecular Formula: C12H13N3O

Molecular Weight: 215.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Nc2ncccc2N)cc1

Standard InChI:  InChI=1S/C12H13N3O/c1-16-10-6-4-9(5-7-10)15-12-11(13)3-2-8-14-12/h2-8H,13H2,1H3,(H,14,15)

Standard InChI Key:  GAKVHRACPVAOAC-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: 215.26

Molecular Weight (Monoisotopic): 215.1059

AlogP: 2.42

#Rotatable Bonds: 3

Polar Surface Area: 60.17

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.60

CX LogP: 1.80

CX LogD: 1.74

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.83

Np Likeness Score: -1.06

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