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: | 42 | |
|---|---|---|
| Name: | [[[difluoro(phosphono)methyl]-hydroxyphosphoryl]oxy-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]boron | |
| Description: | CHEMBL2368438, chemical names origin from Pubchem, when ever possible systematic names are provided | |
| Labels: | uracil, original_value | |
| CAS: | ||
| InChi Code: | InChI=1S/C11H15BF3N2O11P3/c1-5-3-17(10(19)16-9(5)18)8-2-6(13)7(27-8)4-26-31(12,25)28-30(23,24)11(14,15)29(20,21)22/h3,6-8H,2,4H2,1H3,(H,23,24)(H,16,18,19)(H2,20,21,22) |
Properties
pKi: Antiviral binding affinity equilibrium constant as p(Ki) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 7.34 |
experimental value |
| 7.525 |
Eq.3: Antiviral binding affinity for NRTIs (validation) |