ID: ALA2098388

Max Phase: Preclinical

Molecular Formula: C16H10F3N3O2

Molecular Weight: 333.27

Molecule Type: Small molecule

Representations

Synonyms (2): TCMDC-142574 | GSK817365A
Synonyms from Alternative Forms(2):

Canonical SMILES:  O=C(Nc1nnc(-c2ccccc2)o1)c1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C16H10F3N3O2/c17-16(18,19)12-8-4-7-11(9-12)13(23)20-15-22-21-14(24-15)10-5-2-1-3-6-10/h1-9H,(H,20,22,23)

Standard InChI Key:  KDUQPXMXHNBKCG-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: 333.27

Molecular Weight (Monoisotopic): 333.0725

AlogP: 4.01

#Rotatable Bonds: 3

Polar Surface Area: 68.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.08

CX Basic pKa:

CX LogP: 3.63

CX LogD: 3.62

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: -2.00

References

1. Ballell, L., Bates, R. H., Young, R. J., Alvarez-Gomez, D., Alvarez-Ruiz, E., Barroso, V., Blanco, D., Crespo, B., Escribano, J., Gonzalez, R., Lozano, S., Huss, S., Santos-Villarejo, A., Martin-Plaza, J. J., Mendoza, A., Rebollo-Lopez, M. J., Remuinan-Blanco, M., Lavandera, J. L., Perez-Herran, E., Gamo-Benito, F. J., Garcia-Bustos, J. F., Barros, D., Castro, J. P. and Cammack, N. GSK Tuberculosis Screening Data,  [10.6019/CHEMBL2095176]

2. Kaur J, Soto-Velasquez M, Ding Z, Ghanbarpour A, Lill MA, van Rijn RM, Watts VJ, Flaherty DP..  (2019)  Optimization of a 1,3,4-oxadiazole series for inhibition of Ca²⁺/calmodulin-stimulated activity of adenylyl cyclases 1 and 8 for the treatment of chronic pain.,  162  [PMID:30472604] [10.1016/j.ejmech.2018.11.036]

Source

Source(2):

• Scientific Literature
• GSK Tuberculosis Screening