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: | 71 | |
|---|---|---|
| Name: | [[(2S,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methoxy-[[difluoro(phosphono)methyl]-hydroxyphosphoryl]oxyphosphoryl]boron | |
| Description: | CHEMBL2368443, chemical names origin from Pubchem, when ever possible systematic names are provided | |
| Labels: | imidazole, original_value | |
| CAS: | ||
| InChi Code: | InChI=1S/C12H16BF2N4O10P3/c13-32(26,29-31(24,25)12(14,15)30(21,22)23)27-4-6-1-2-9(28-6)19-5-17-10-7(19)3-8(16)18-11(10)20/h3,5-6,9H,1-2,4H2,(H,24,25)(H3,16,18,20)(H2,21,22,23) |
Properties
pKi: Antiviral binding affinity equilibrium constant as p(Ki) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 7.15 |
experimental value |
| 6.707 |
Eq.3: Antiviral binding affinity for NRTIs (validation) |