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: | 4 | |
|---|---|---|
| Name: | 6-Ethyl-6-(3-methoxyphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7(6H)-one | |
| Description: | CHEMBL140665, chemical names origin from Pubchem, when ever possible systematic names are provided | |
| Labels: | oxazepanone, median_value | |
| CAS: | ||
| InChi Code: | InChI=1S/C21H19NO3/c1-3-21(15-8-6-9-16(14-15)24-2)20(23)18-11-7-13-22(18)17-10-4-5-12-19(17)25-21/h4-14H,3H2,1-2H3 |
Properties
pKi: Antiviral binding affinity equilibrium constant as p(Ki) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 7.22 |
experimental value |
| 6.9026 |
Eq.1: Antiviral binding affinity for NNRTIs (training) |