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: | 15 | |
|---|---|---|
| Name: | 1-(5-bromopyridin-2-yl)-3-[2-(6-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea | |
| Description: | CHEMBL105916, chemical names origin from Pubchem, when ever possible systematic names are provided | |
| Labels: | piperazinone, median_value | |
| CAS: | ||
| InChi Code: | InChI=1S/C19H15BrFN5OS/c20-12-6-7-16(23-11-12)24-19(28)22-8-10-26-17-13(21)3-1-4-14(17)25-9-2-5-15(25)18(26)27/h1-7,9,11H,8,10H2,(H2,22,23,24,28) |
Properties
pKi: Antiviral binding affinity equilibrium constant as p(Ki) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 6.78 |
experimental value |
| 6.7334 |
Eq.1: Antiviral binding affinity for NNRTIs (training) |