| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.004617 | 6 |
|
381.232 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C11H14F2N5O6P/c1-5-3-18(11(20)15-9(5)19)8-2-6(16-17-14)7(24-8)4-23-25(21,22)10(12)13/h3,6-8,10H,2,4H2,1H3,(H,21,22)(H,15,19,20) |
| InChI Key | KVSKFTCBBSRLRX-UHFFFAOYSA-N |
| SMILES | Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(O)C(F)F)O2)c(=O)[nH]c1=O |
| Molecular Formula | C11H14F2N5O6P |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | 1.236 | Computed by RDKit |
| Heavy Atom Count | 25 | Computed by RDKit |
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| Topological Polar Surface Area | 159.380 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Avian myoblastosis virus polyprotein II | IC50 | = | 45.0 | ug.mL-1 | Inhibitor of avian myeloblastosis virus AMV reverse transcriptase | CHEMBL1126397 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 21.0 | ug.mL-1 | The compound was evaluated as inhibitor of recombinant HIV-l reverse transcriptase | CHEMBL1126397 |