| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.002123 | 8 |
|
463.325 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C20H20Cl2N6O3/c1-23-18(31)20-6-11(20)13(14(29)15(20)30)28-8-25-12-16(26-19(22)27-17(12)28)24-7-9-3-2-4-10(21)5-9/h2-5,8,11,13-15,29-30H,6-7H2,1H3,(H,23,31)(H,24,26,27)/t11-,13-,14+,15+,20-/m1/s1 |
| InChI Key | GAYWHRPOIWFKIF-KZOVSVDNSA-N |
| SMILES | CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O |
| Molecular Formula | C20H20Cl2N6O3 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | 1.774 | Computed by RDKit |
| Heavy Atom Count | 31 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 8 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| Topological Polar Surface Area | 125.190 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A3 receptor | Efficacy | = | 103.0 | % | Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production at 10 uM treated 45 mins before forskolin challenge measured after 15 mins by radioimmunoassay relative to NECA | CHEMBL1154768 |
| Adenosine A3 receptor | Ki | = | 0.29 | nM | Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting | CHEMBL1154768 |
| Adenosine A2a receptor | Ki | = | 2300.0 | nM | Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting | CHEMBL1154768 |
| Adenosine A1 receptor | Ki | = | 260.0 | nM | Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting | CHEMBL1154768 |