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: | 1 | |
|---|---|---|
| Name: | 6-Ethyl-6-(m-tolyl)-pyrrolo[1,2-d]pyrido[3,2-b][1,4]oxazepin-7(6H)-one | |
| Description: | CHEMBL336441, chemical names origin from Pubchem, when ever possible systematic names are provided | |
| Labels: | oxazepanone, median_value | |
| CAS: | ||
| InChi Code: | InChI=1S/C20H18N2O2/c1-3-20(15-8-4-7-14(2)13-15)18(23)16-9-6-12-22(16)19-17(24-20)10-5-11-21-19/h4-13H,3H2,1-2H3 |
Properties
pKi: Antiviral binding affinity equilibrium constant as p(Ki) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 7.68 |
experimental value |
| 7.0692 |
Eq.1: Antiviral binding affinity for NNRTIs (training) |