| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.002284 | 2 |
|
627.016 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C12H16Br2N5O9P3/c13-12(14,30(22,23)24)31(25,26)28-29(20,21)6-27-8-2-1-7(3-8)19-5-18-9-10(15)16-4-17-11(9)19/h1-2,4-5,7-8H,3,6H2,(H,20,21)(H,25,26)(H2,15,16,17)(H2,22,23,24) |
| InChI Key | JUPXCJHIGDCCSC-UHFFFAOYSA-N |
| SMILES | Nc1ncnc2c1ncn2C1C=CC(OCP(=O)(O)OP(=O)(O)C(Br)(Br)P(=O)(O)O)C1 |
| Molecular Formula | C12H16Br2N5O9P3 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 2.218 | Computed by RDKit |
| Heavy Atom Count | 31 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 8 | Computed by RDKit |
| Topological Polar Surface Area | 220.210 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | > | 1000000.0 | nM | Inhibition of DNA synthesis by HIV reverse transcriptase | CHEMBL1135574 |
| MT4 | CD50 | > | 160.0 | uM | The concentration required to cause a 50% inhibition of cell proliferation was determined in MT-4 cell culture. | CHEMBL1135574 |
| MT4 | ID50 | = | 80.0 | uM | The concentration required to cause a 50% inhibition of HIV reproduction was determined in MT-4 cell culture for free forms | CHEMBL1135574 |
| Human immunodeficiency virus 1 | IC50 | = | 1000000.0 | nM | Antiviral activity against HIV1 | CHEMBL1136837 |