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: | 7 | |
|---|---|---|
| Name: | 6-Ethyl-6-(3-fluorophenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7(6H)-one | |
| Description: | CHEMBL344257, chemical names origin from Pubchem, when ever possible systematic names are provided | |
| Labels: | oxazepanone, median_value | |
| CAS: | ||
| InChi Code: | InChI=1S/C20H16FNO2/c1-2-20(14-7-5-8-15(21)13-14)19(23)17-10-6-12-22(17)16-9-3-4-11-18(16)24-20/h3-13H,2H2,1H3 |
Properties
pKi: Antiviral binding affinity equilibrium constant as p(Ki) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 7 |
experimental value |
| 6.8974 |
Eq.1: Antiviral binding affinity for NNRTIs (training) |