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: | 2 | |
|---|---|---|
| Name: | 6-Ethyl-6-phenylpyrido[3,2-b]pyrrolo[1,2-d][1,4]oxazepin-7(6H)-one | |
| Description: | CHEMBL137838, chemical names origin from Pubchem, when ever possible systematic names are provided | |
| Labels: | oxazepanone, median_value | |
| CAS: | ||
| InChi Code: | InChI=1S/C19H16N2O2/c1-2-19(14-8-4-3-5-9-14)17(22)15-10-7-13-21(15)18-16(23-19)11-6-12-20-18/h3-13H,2H2,1H3 |
Properties
pKi: Antiviral binding affinity equilibrium constant as p(Ki) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 7.66 |
experimental value |
| 6.9182 |
Eq.1: Antiviral binding affinity for NNRTIs (training) |