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: | 21 | |
|---|---|---|
| Name: | 1-(5-bromopyridin-2-yl)-3-[2-(7,8-dimethylpyrrolo[1,2-a]quinoxalin-4-yl)oxyethyl]thiourea | |
| Description: | CHEMBL317406, chemical names origin from Pubchem, when ever possible systematic names are provided | |
| Labels: | pyrazine, median_value | |
| CAS: | ||
| InChi Code: | InChI=1S/C21H20BrN5OS/c1-13-10-16-18(11-14(13)2)27-8-3-4-17(27)20(25-16)28-9-7-23-21(29)26-19-6-5-15(22)12-24-19/h3-6,8,10-12H,7,9H2,1-2H3,(H2,23,24,26,29) |
Properties
pKi: Antiviral binding affinity equilibrium constant as p(Ki) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 6.32 |
experimental value |
| 6.065 |
Eq.1: Antiviral binding affinity for NNRTIs (training) |