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: | 41 | |
|---|---|---|
| Name: | [[[difluoro(phosphono)methyl]-hydroxyphosphoryl]oxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]boron | |
| Description: | CHEMBL2368444, chemical names origin from Pubchem, when ever possible systematic names are provided | |
| Labels: | uracil, original_value | |
| CAS: | ||
| InChi Code: | InChI=1S/C11H14BF2N2O11P3/c1-6-4-16(10(18)15-9(6)17)8-3-2-7(26-8)5-25-30(12,24)27-29(22,23)11(13,14)28(19,20)21/h2-4,7-8H,5H2,1H3,(H,22,23)(H,15,17,18)(H2,19,20,21) |
Properties
pKi: Antiviral binding affinity equilibrium constant as p(Ki) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 7.35 |
experimental value |
| 6.5408 |
Eq.3: Antiviral binding affinity for NRTIs (training) |