ID: ALA3637827

Max Phase: Preclinical

Molecular Formula: C19H16F3N3O2

Molecular Weight: 375.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc2c(c1)c(=O)cc(C(F)(F)F)n2CCNC(=O)c1ccccn1

Standard InChI:  InChI=1S/C19H16F3N3O2/c1-12-5-6-15-13(10-12)16(26)11-17(19(20,21)22)25(15)9-8-24-18(27)14-4-2-3-7-23-14/h2-7,10-11H,8-9H2,1H3,(H,24,27)

Standard InChI Key:  CSVHOSAOYURTOY-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: 375.35

Molecular Weight (Monoisotopic): 375.1195

AlogP: 3.15

#Rotatable Bonds: 4

Polar Surface Area: 63.99

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.12

CX LogP: 3.14

CX LogD: 3.14

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.76

Np Likeness Score: -1.47

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