| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.004344 | 7 |
|
643.015 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C12H16Br2N5O10P3/c13-12(14,31(23,24)25)32(26,27)29-30(21,22)5-28-7-2-1-6(3-7)19-4-16-8-9(19)17-11(15)18-10(8)20/h1-2,4,6-7H,3,5H2,(H,21,22)(H,26,27)(H2,23,24,25)(H3,15,17,18,20) |
| InChI Key | KFOMNNQJNYXTAZ-UHFFFAOYSA-N |
| SMILES | Nc1nc2c(ncn2C2C=CC(OCP(=O)(O)OP(=O)(O)C(Br)(Br)P(=O)(O)O)C2)c(=O)[nH]1 |
| Molecular Formula | C12H16Br2N5O10P3 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.512 | Computed by RDKit |
| Heavy Atom Count | 32 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 6 | Computed by RDKit |
| Rotatable Bond Count | 8 | Computed by RDKit |
| Topological Polar Surface Area | 240.180 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | > | 200000.0 | nM | Inhibition of DNA synthesis by HIV reverse transcriptase | CHEMBL1135574 |
| Human immunodeficiency virus 1 | IC50 | = | 200000.0 | nM | Antiviral activity against HIV1 | CHEMBL1136837 |