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: | 69 | |
|---|---|---|
| Name: | [[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[[difluoro(phosphono)methyl]-hydroxyphosphoryl]oxyphosphoryl]boron | |
| Description: | CHEMBL2448387, chemical names origin from Pubchem, when ever possible systematic names are provided | |
| Labels: | pyrimidione, original_value | |
| CAS: | ||
| InChi Code: | InChI=1S/C9H12BF3N3O10P3S/c10-29(23,26-28(21,22)9(12,13)27(18,19)20)24-2-6-25-5(3-30-6)16-1-4(11)7(14)15-8(16)17/h1,5-6H,2-3H2,(H,21,22)(H2,14,15,17)(H2,18,19,20) |
Properties
pKi: Antiviral binding affinity equilibrium constant as p(Ki) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 5.75 |
experimental value |
| 6.4752 |
Eq.3: Antiviral binding affinity for NRTIs (training) |