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: | 33 | |
|---|---|---|
| Name: | N-[2-[4-[[3-(tert-butylamino)pyridin-2-yl]-methylamino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide | |
| Description: | CHEMBL338435, chemical names origin from Pubchem, when ever possible systematic names are provided | |
| Labels: | pyrrole, median_value | |
| CAS: | 177577-59-2 | |
| InChi Code: | InChI=1S/C25H34N6O3S/c1-25(2,3)28-21-7-6-12-26-23(21)30(4)19-10-13-31(14-11-19)24(32)22-16-17-15-18(29-35(5,33)34)8-9-20(17)27-22/h6-9,12,15-16,19,27-29H,10-11,13-14H2,1-5H3 |
Properties
pKi: Antiviral binding affinity equilibrium constant as p(Ki) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 5.85 |
experimental value |
| 6.6014 |
Eq.1: Antiviral binding affinity for NNRTIs (training) |