| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.001397 | 2 |
|
329.404 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C17H23N5O2/c23-7-17-6-11(17)12(5-13(17)24)22-9-20-14-15(18-8-19-16(14)22)21-10-3-1-2-4-10/h8-13,23-24H,1-7H2,(H,18,19,21)/t11-,12+,13+,17+/m1/s1 |
| InChI Key | AKUOJWDGUSDCKF-XREXNNHRSA-N |
| SMILES | OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)ncnc31)C[C@@H]2O |
| Molecular Formula | C17H23N5O2 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.485 | Computed by RDKit |
| Heavy Atom Count | 24 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| Topological Polar Surface Area | 96.090 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 5110.0 | nM | Ability to displace specific radioligand [3H]R-PIA binding at Adenosine A1 receptor in rat brain membrane | CHEMBL1134070 |
| Adenosine A2a receptor | Displacement | = | 15.0 | % | Displacement of [3H]-CGS- 21680 from A2A receptors (rA2A) in rat striatal membranes at 100 uM | CHEMBL1134070 |
| Adenosine A3 receptor | Ki | = | 2880.0 | nM | Ability to displace specific radioligand [125I]AB-MECA binding at human Adenosine A3 receptor expressed in CHO cells | CHEMBL1134070 |
| Adenosine A1 receptor | EC50 | = | 2890.0 | nM | Agonist efficacy as effective concentration to stimulate binding of [35S]GTP-gamma-S, at human A1 adenosine receptor | CHEMBL1134070 |
| Adenosine A1 receptor | Efficacy | = | 30.0 | % | Efficacy to stimulate binding of [35S]GTP-gamma-S, at human Adenosine A1 receptor | CHEMBL1134070 |