| Compound Info | |||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||||||
|
NAs.000012 | 2 |
|
363.418 | |||||||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C17H25N5O4/c1-17(25)13(24)11(7-23)26-16(17)22-9-20-12-14(18-8-19-15(12)22)21-10-5-3-2-4-6-10/h8-11,13,16,23-25H,2-7H2,1H3,(H,18,19,21)/t11-,13-,16-,17-/m1/s1 |
| InChI Key | AACDCSBTWQKCLH-MCPWVCTESA-N |
| SMILES | C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCCC3)ncnc21 |
| Molecular Formula | C17H25N5O4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
|
|
| Calculated Properties | ||
|---|---|---|
| logP | 0.573 | Computed by RDKit |
| Heavy Atom Count | 26 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 9 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| Topological Polar Surface Area | 125.550 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 30.0 | nM | Displacement of [3H]DPCPX binding to adenosine A1 receptors of bovine cortical membranes | CHEMBL1144357 |
| Adenosine A2a receptor | Displacement | = | 28.0 | % | Percent displacement of [3H]CGS-21680 binding to adenosine A2A receptors of bovine striatal membranes at 0.00005 M | CHEMBL1144357 |
| Adenosine A3 receptor | Ki | = | 2560.0 | nM | Displacement of [125I]AB-MECA from adenosine A3 receptors in bovine cortical membranes | CHEMBL1144357 |
| Adenosine receptors; A1 & A2a | Ratio | > | 333.0 | Relative affinities against adenosine A2A and A1 receptors (ratio of KiA2A/KiA1) | CHEMBL1144357 | |
| Adenosine receptors; A1 & A3 | Ratio | = | 85.3 | Relative affinities for adenosine A3 and A1 receptors (ratio of KiA3/KiA1) | CHEMBL1144357 | |
| Adenosine receptors; A2a & A3 | Ratio | > | 3.9 | Relative affinities for adenosine A2A and A3 receptors (ratio of KiA2A/KiA3) | CHEMBL1144357 | |