| Compound Info | |||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||||
|
NAs.000060 | 2 |
|
458.479 | |||||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C20H26N8O5/c1-21-18(32)10-6-23-28(7-10)20-25-16(24-11-4-2-3-5-11)13-17(26-20)27(9-22-13)19-15(31)14(30)12(8-29)33-19/h6-7,9,11-12,14-15,19,29-31H,2-5,8H2,1H3,(H,21,32)(H,24,25,26)/t12-,14-,15-,19-/m1/s1 |
| InChI Key | XNMZVFLCYIWGKD-QEPJRFBGSA-N |
| SMILES | CNC(=O)c1cnn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1 |
| Molecular Formula | C20H26N8O5 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | -0.662 | Computed by RDKit |
| Heavy Atom Count | 33 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 12 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| Topological Polar Surface Area | 172.470 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 2.0 | nM | Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes | CHEMBL1146258 |
| Adenosine A3 receptor | Ki | = | 1420.0 | nM | Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells | CHEMBL1146258 |
| Adenosine A2a receptor | Ki | > | 5000.0 | nM | Displacement of [3H]ZM-241385 from A2A adenosine A2A receptor expressed in HEK cells | CHEMBL1146258 |
| Adenosine A2b receptor | Ki | > | 6000.0 | nM | Displacement of [3H]ZM241385 from adenosine A2B receptor expressed in HEK cells | CHEMBL1146258 |
| Adenosine receptors; A1 & A3 | Ratio Ki | = | 710.0 | Selectivity for adenosine A1 receptor over adenosine A3 receptor | CHEMBL1146258 | |