| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.004850 | 0 |
|
484.159 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C10H16FN2O13P3/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(24-8)4-23-29(22,25-27(16,17)18)26-28(19,20)21/h3,6-8H,2,4H2,1H3,(H,12,14,15)(H2,16,17,18)(H2,19,20,21)/t6-,7+,8+/m0/s1 |
| InChI Key | XPYQLRPJNDECIR-XLPZGREQSA-N |
| SMILES | Cc1cn([C@H]2C[C@H](F)[C@@H](COP(=O)(OP(=O)(O)O)OP(=O)(O)O)O2)c(=O)[nH]c1=O |
| Molecular Formula | C10H16FN2O13P3 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
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| Calculated Properties | ||
|---|---|---|
| logP | -0.186 | Computed by RDKit |
| Heavy Atom Count | 29 | Computed by RDKit |
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 8 | Computed by RDKit |
| Topological Polar Surface Area | 223.910 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Human immunodeficiency virus type 1 reverse transcriptase | Inhibition | % | Inhibition of wild type HIV1 recombinant reverse transcriptase p66/p51 heterodimer at 10 to 100 uM after 10 mins by by gel-based radiolabeled primer extension assay | CHEMBL1777700 | ||
| Human immunodeficiency virus type 1 reverse transcriptase | Inhibition | % | Inhibition of wild type HIV1 recombinant reverse transcriptase p66/p51 heterodimer at 10 mM after 10 mins by by gel-based radiolabeled primer extension assay | CHEMBL1777700 | ||
| Human immunodeficiency virus type 1 reverse transcriptase | Inhibition | % | Inhibition of NRTI-resistant HIV1 recombinant reverse transcriptase p66/p51 M184V/K65R/Y115F mutant at 100 uM after 10 mins by by gel-based radiolabeled primer extension assay | CHEMBL1777700 | ||
| Human immunodeficiency virus type 1 reverse transcriptase | Inhibition | % | Inhibition of NNRTI-resistant HIV1 recombinant reverse transcriptase p66/p51 heterodimer up to 1 mM after 10 mins by gel-based radiolabeled primer extension assay | CHEMBL1777700 | ||