| Compound Info | |||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||||
|
NAs.000026 | 2 |
|
467.486 | |||||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C22H25N7O5/c1-3-23-19-16-20(28(11-24-16)21-18(32)17(31)15(10-30)34-21)27-22(26-19)29-9-13(8-25-29)12-4-6-14(33-2)7-5-12/h4-9,11,15,17-18,21,30-32H,3,10H2,1-2H3,(H,23,26,27)/t15-,17-,18-,21-/m1/s1 |
| InChI Key | RWRIXGUSCOWTAI-QTQZEZTPSA-N |
| SMILES | CCNc1nc(-n2cc(-c3ccc(OC)cc3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |
| Molecular Formula | C22H25N7O5 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | 0.731 | Computed by RDKit |
| Heavy Atom Count | 34 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 12 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| Topological Polar Surface Area | 152.600 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A3 receptor | Ki | = | 41.0 | nM | Displacement of [125I]-AB MECA from recombinant human adenosine A3 receptor expressed in HEK cells | CHEMBL1138752 |
| Adenosine A1 receptor | Ki | = | 3700.0 | nM | Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cells | CHEMBL1138752 |
| Adenosine A2a receptor | Ki | = | 4000.0 | nM | Displacement of [3H]CGS-21680 from recombinant human adenosine A2a receptor expressed in HEK cells | CHEMBL1138752 |
| Adenosine receptors; A1 & A3 | Selectivity | = | 90.0 | Ratio of binding to adenosine A1 and adenosine A3 receptor | CHEMBL1138752 | |
| Adenosine receptors; A2a & A3 | Selectivity | = | 100.0 | Ratio of binding to adenosine A2a and adenosine A3 receptor | CHEMBL1138752 | |
| Adenosine A1 receptor | Ki | = | 3700.0 | 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 |