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: | 10 | |
|---|---|---|
| Name: | 6-(3,5-Difluorophenyl)-6-ethylpyrrolo[2,1-d][1,5]benzoxazepin-7(6H)-one | |
| Description: | CHEMBL141371, chemical names origin from Pubchem, when ever possible systematic names are provided | |
| Labels: | oxazepanone, median_value | |
| CAS: | ||
| InChi Code: | InChI=1S/C20H15F2NO2/c1-2-20(13-10-14(21)12-15(22)11-13)19(24)17-7-5-9-23(17)16-6-3-4-8-18(16)25-20/h3-12H,2H2,1H3 |
Properties
pKi: Antiviral binding affinity equilibrium constant as p(Ki) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 5.82 |
experimental value |
| 7.0454 |
Eq.1: Antiviral binding affinity for NNRTIs (training) |