| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.002394 | 2 |
|
798.427 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C23H28F2N10O12P4/c24-23(25,50(40,41)46-48(36,37)11-44-15-3-1-13(5-15)34-9-32-17-19(26)28-7-30-21(17)34)51(42,43)47-49(38,39)12-45-16-4-2-14(6-16)35-10-33-18-20(27)29-8-31-22(18)35/h1-4,7-10,13-16H,5-6,11-12H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H2,26,28,30)(H2,27,29,31) |
| InChI Key | GVZAEXKUARHYGT-UHFFFAOYSA-N |
| SMILES | Nc1ncnc2c1ncn2C1C=CC(OCP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)OP(=O)(O)COC2C=CC(n3cnc4c(N)ncnc43)C2)C1 |
| Molecular Formula | C23H28F2N10O12P4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
|
|
| Calculated Properties | ||
|---|---|---|
| logP | 2.843 | Computed by RDKit |
| Heavy Atom Count | 51 | Computed by RDKit |
| Ring Count | 6 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 18 | Computed by RDKit |
| Hydrogen Bond Donor Count | 6 | Computed by RDKit |
| Rotatable Bond Count | 14 | Computed by RDKit |
| Topological Polar Surface Area | 325.360 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 20000.0 | nM | Inhibition of DNA synthesis by HIV reverse transcriptase | CHEMBL1135574 |
| Human immunodeficiency virus 1 | IC50 | = | 20000.0 | nM | Antiviral activity against HIV1 | CHEMBL1136837 |