| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.000121 | 2 |
|
401.423 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C19H23N5O5/c1-10-3-2-4-11(7-10)5-6-28-19-22-16(20)13-17(23-19)24(9-21-13)18-15(27)14(26)12(8-25)29-18/h2-4,7,9,12,14-15,18,25-27H,5-6,8H2,1H3,(H2,20,22,23)/t12-,14-,15-,18?/m0/s1 |
| InChI Key | XJKXWQWDRJJFSJ-QAYVNIIMSA-N |
| SMILES | Cc1cccc(CCOc2nc(N)c3ncn(C4O[C@@H](CO)[C@H](O)[C@@H]4O)c3n2)c1 |
| Molecular Formula | C19H23N5O5 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -0.050 | Computed by RDKit |
| Heavy Atom Count | 29 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| Topological Polar Surface Area | 148.770 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | EC50 | = | 12882.5 | nM | Effective concentration required for prolongation of the stimulus-QRS interval by 50% of the maximum response at the Adenosine A1 receptor in langendorff guinea pig heart preparation | CHEMBL1125902 |
| Adenosine A2 receptor | EC50 | = | 1.585 | nM | Concentration required for coronary arteries vasodilation at the Adenosine A2 receptor in langendorff guinea pig heart preparation | CHEMBL1125902 |
| Adenosine receptors; A1 & A2 | Ratio | = | 8400.0 | Ratio of stim-QRS (conduction block) to EC50 for vasodilation of coronary arteries | CHEMBL1125902 | |