ID: ALA3637819

Max Phase: Preclinical

Molecular Formula: C17H23N5O2

Molecular Weight: 329.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CCNC(=O)C2(n3cnnn3)CCCCC2)cc1

Standard InChI:  InChI=1S/C17H23N5O2/c1-24-15-7-5-14(6-8-15)9-12-18-16(23)17(10-3-2-4-11-17)22-13-19-20-21-22/h5-8,13H,2-4,9-12H2,1H3,(H,18,23)

Standard InChI Key:  DSUDTUMHRCBCDJ-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: 329.40

Molecular Weight (Monoisotopic): 329.1852

AlogP: 1.70

#Rotatable Bonds: 6

Polar Surface Area: 81.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.13

CX LogD: 2.13

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.87

Np Likeness Score: -1.14

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