| Compound Info | |||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||||
|
NAs.000085 | 2 |
|
475.462 | |||||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C20H25N7O7/c1-2-32-19(31)10-6-22-27(7-10)20-24-16(23-12-4-3-5-33-12)13-17(25-20)26(9-21-13)18-15(30)14(29)11(8-28)34-18/h6-7,9,11-12,14-15,18,28-30H,2-5,8H2,1H3,(H,23,24,25)/t11-,12-,14-,15-,18-/m1/s1 |
| InChI Key | QOUQHQPJIVDJRV-AJKMGBEJSA-N |
| SMILES | CCOC(=O)c1cnn(-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1 |
| Molecular Formula | C20H25N7O7 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | -0.651 | Computed by RDKit |
| Heavy Atom Count | 34 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 14 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| Topological Polar Surface Area | 178.900 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 3.0 | nM | Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes | CHEMBL1146258 |
| Adenosine A3 receptor | Ki | = | 41.0 | nM | Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells | CHEMBL1146258 |
| Adenosine A2a receptor | Ki | = | 2410.0 | 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 | = | 13.0 | Selectivity for adenosine A1 receptor over adenosine A3 receptor | CHEMBL1146258 | |