| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.000091 | 2 |
|
399.411 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C18H21N7O4/c1-9(10-5-3-2-4-6-10)23-24-18-21-15(19)12-16(22-18)25(8-20-12)17-14(28)13(27)11(7-26)29-17/h2-6,8,11,13-14,17,26-28H,7H2,1H3,(H3,19,21,22,24)/b23-9+/t11-,13-,14-,17?/m1/s1 |
| InChI Key | LICQQKORWRFLFH-IZRGVSAUSA-N |
| SMILES | C/C(=N\Nc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)c1ccccc1 |
| Molecular Formula | C18H21N7O4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | -0.144 | Computed by RDKit |
| Heavy Atom Count | 29 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 11 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| Topological Polar Surface Area | 163.930 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | EC50 | = | 3019.95 | nM | Tested for adenosine A1 receptor agonistic activity by determining concentration needed to prolong the stimulus-QRS interval by 50% of the maximum response | CHEMBL1126102 |
| Adenosine A2 receptor | EC50 | = | 12.59 | nM | Tested for adenosine A2 receptor agonistic activity by determining coronary vasodilation | CHEMBL1126102 |
| Adenosine receptors; A1 & A2 | Ratio | = | 380.0 | Selectivity for A1 and A2 receptors was evaluated | CHEMBL1126102 | |