Viira, B.; Garcia-Sosa, A. T.; Maran, U. Chemical Structure and Correlation Analysis of HIV-1 NNRT and NRT Inhibitors and Database-Curated, Published Inhibition Constants with Chemical Structure in Diverse Datasets. J. Mol. Graph. Model. 2017, 76, 205-223.
Compound
| ID: | 12 | |
|---|---|---|
| Name: | 1-(5-Bromo-pyridin-2-yl)-3-[2-(4-oxo-4H-5,9,9b-triaza-cyclopenta[a]naphthalen-5-yl)-ethyl]-thiourea | |
| Description: | CHEMBL107535, chemical names origin from Pubchem, when ever possible systematic names are provided | |
| Labels: | piperazinone, median_value | |
| CAS: | ||
| InChi Code: | InChI=1S/C18H15BrN6OS/c19-12-5-6-15(22-11-12)23-18(27)21-8-10-25-13-3-1-7-20-16(13)24-9-2-4-14(24)17(25)26/h1-7,9,11H,8,10H2,(H2,21,22,23,27) |
Properties
pKi: Antiviral binding affinity equilibrium constant as p(Ki) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 6.95 |
experimental value |
| 6.4225 |
Eq.1: Antiviral binding affinity for NNRTIs (training) |