| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.002947 | 2 |
|
425.171 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C10H14N5O8P3/c11-9-8-10(13-4-12-9)15(5-14-8)2-6-1-7(6)3-23-25(19,20)26(21,22)24(16,17)18/h2,4-5,7H,1,3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/b6-2+ |
| InChI Key | LKLMGCFUHMAWCU-QHHAFSJGSA-N |
| SMILES | Nc1ncnc2c1ncn2/C=C1\CC1COP(=O)(O)P(=O)(O)P(=O)(O)O |
| Molecular Formula | C10H14N5O8P3 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 0.749 | Computed by RDKit |
| Heavy Atom Count | 26 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 9 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| Topological Polar Surface Area | 210.980 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Human immunodeficiency virus type 1 reverse transcriptase | Ki | = | 10000.0 | nM | Inhibitory activity against HIV-1 Reverse transcriptase wild-type (RT wt) | CHEMBL1145749 |
| Human immunodeficiency virus type 1 reverse transcriptase | Ki | = | 52000.0 | nM | Inhibitory activity against HIV-1 reverse transcriptase (RT M184V) | CHEMBL1145749 |
| Human immunodeficiency virus type 1 reverse transcriptase | Ki | = | 71000.0 | nM | Inhibitory activity against HIV-1 reverse transcriptase (RT M184I) | CHEMBL1145749 |
| Unchecked | Ki/Km | = | 25.0 | Ratio of inhibitory activity of compound to that of substrate activity of dATP against RT wt enzyme was determined | CHEMBL1145749 | |
| Unchecked | Ki/Km | = | 137.0 | Ratio of inhibitory activity of compound to that of substrate activity of dATP against RT M184V enzyme was determined | CHEMBL1145749 | |
| Unchecked | Ki/Km | = | 187.0 | Ratio of inhibitory activity of compound to that of substrate activity of dATP against RT M184I enzyme was determined | CHEMBL1145749 | |