| Compound Info | |||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||
|
NAs.000006 | 2 |
|
414.382 | |||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C17H18N8O5/c18-13-10-14(25(7-19-10)16-12(28)11(27)9(6-26)30-16)21-17(20-13)23-24-22-15(29)8-4-2-1-3-5-8/h1-5,7,9,11-12,16,26-28H,6H2,(H3,18,20,21,22,23,29)/t9-,11-,12-,16-/m1/s1 |
| InChI Key | FRCZAXHJFIDTEK-UBEDBUPSSA-N |
| SMILES | Nc1nc(/N=N/NC(=O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |
| Molecular Formula | C17H18N8O5 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -0.551 | Computed by RDKit |
| Heavy Atom Count | 30 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 12 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| Topological Polar Surface Area | 193.360 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 1900.0 | nM | In vitro binding affinity towards human adenosine A1 receptor by [3H]DPCPX displacement. | CHEMBL1136764 |
| Adenosine A2a receptor | Ki | = | 1000.0 | nM | Binding affinity for human Adenosine A2A receptor using [3H]ZM-241385 | CHEMBL1136764 |
| Adenosine A3 receptor | Ki | = | 190.0 | nM | Binding affinity for human Adenosine A3 receptor using [125 I]-IABMECA | CHEMBL1136764 |
| Adenosine A2b receptor | Displacement | = | 8.0 | % | Binding affinity for human adenosine A2B receptor using [3H]DPCPX at 10 uM as percent displacement | CHEMBL1136764 |