| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.005111 | 7 |
|
516.298 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C14H19N2O11P3S/c1-10-12(17)15-14(18)16(13(10)31-11-5-3-2-4-6-11)9-26-7-8-27-29(22,23)30(24,25)28(19,20)21/h2-6H,7-9H2,1H3,(H,22,23)(H,24,25)(H,15,17,18)(H2,19,20,21) |
| InChI Key | PSIUQLQXSUBKJL-UHFFFAOYSA-N |
| SMILES | Cc1c(Sc2ccccc2)n(COCCOP(=O)(O)P(=O)(O)P(=O)(O)O)c(=O)[nH]c1=O |
| Molecular Formula | C14H19N2O11P3S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.450 | Computed by RDKit |
| Heavy Atom Count | 31 | Computed by RDKit |
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 9 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 10 | Computed by RDKit |
| Topological Polar Surface Area | 205.450 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 280000.0 | nM | Inhibitory effect on HIV-1 reverse transcriptase activity using poly(rA)-oligo(dT) template primer | CHEMBL1124679 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 500000.0 | nM | Inhibitory effect on HIV-1 reverse transcriptase activity using poly(rC)-oligo(dG) template primer | CHEMBL1124679 |