| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000113 | 2 |
|
491.158 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C10H13FN5O11P3/c11-5-1-6(24-4-28(17,18)26-30(22,23)27-29(19,20)21)25-10(5)16-3-15-7-8(12)13-2-14-9(7)16/h1-3,6,10H,4H2,(H,17,18)(H,22,23)(H2,12,13,14)(H2,19,20,21)/t6-,10+/m0/s1 |
| InChI Key | VWRYHMYAWKXIKG-QUBYGPBYSA-N |
| SMILES | Nc1ncnc2c1ncn2[C@@H]1O[C@H](OCP(=O)(O)OP(=O)(O)OP(=O)(O)O)C=C1F |
| Molecular Formula | C10H13FN5O11P3 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | 0.503 | Computed by RDKit |
| Heavy Atom Count | 30 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 12 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 8 | Computed by RDKit |
| Topological Polar Surface Area | 238.670 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Unchecked | FC | > | 130.0 | Selectivity for inhibition of HIV wild type reverse transcriptase over inhibition of human recombinant DNA polymerase gamma | CHEMBL1157759 | |
| DNA polymerase gamma subunit 1 | Activity | = | 100.0 | uM | Inhibition of human recombinant DNA polymerase gamma by scintillation counting | CHEMBL1157759 |
| PBMC | Activity | > | 9.0 | uM | Drug metabolism in Beagle dog PBMC assessed as 5-[(6-Amino-purin-9-yl)-4-fluoro-2,5-dihydro-furan-2-yloxymethyl] phosphonic acid diphosphate level after 5 hrs | CHEMBL1157759 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 1900.0 | nM | Inhibition of HIV1 reverse transcriptase | CHEMBL1157759 |