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: | 9 | |
|---|---|---|
| Name: | 5-Ethyl-5-p-tolyl-6-oxa-10b-aza-benzo[e]azulen-4-one | |
| Description: | CHEMBL342620, chemical names origin from Pubchem, when ever possible systematic names are provided | |
| Labels: | oxazepanone, original_value | |
| CAS: | ||
| InChi Code: | InChI=1S/C21H19NO2/c1-3-21(16-12-10-15(2)11-13-16)20(23)18-8-6-14-22(18)17-7-4-5-9-19(17)24-21/h4-14H,3H2,1-2H3 |
Properties
pKi: Antiviral binding affinity equilibrium constant as p(Ki) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 6.01 |
experimental value |
| 6.7722 |
Eq.1: Antiviral binding affinity for NNRTIs (training) |