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: | 68 | |
|---|---|---|
| Name: | [[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[[difluoro(phosphono)methyl]-hydroxyphosphoryl]oxyphosphoryl]boron | |
| Description: | CHEMBL2368440, chemical names origin from Pubchem, when ever possible systematic names are provided | |
| Labels: | pyrimidione, original_value | |
| CAS: | ||
| InChi Code: | InChI=1S/C9H13BF2N3O10P3S/c10-28(22,25-27(20,21)9(11,12)26(17,18)19)23-3-7-24-6(4-29-7)15-2-1-5(13)14-8(15)16/h1-2,6-7H,3-4H2,(H,20,21)(H2,13,14,16)(H2,17,18,19) |
Properties
pKi: Antiviral binding affinity equilibrium constant as p(Ki) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 6.5 |
experimental value |
| 5.8176 |
Eq.3: Antiviral binding affinity for NRTIs (training) |