| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.002106 | 2 |
|
351.363 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C15H21N5O5/c16-12-9-13(19-15(18-12)24-7-3-1-2-4-7)20(6-17-9)14-11(23)10(22)8(5-21)25-14/h6-8,10-11,14,21-23H,1-5H2,(H2,16,18,19)/t8-,10-,11-,14-/m0/s1 |
| InChI Key | SMRMUZBGCWSILN-AEHQLWAISA-N |
| SMILES | Nc1nc(OC2CCCC2)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O |
| Molecular Formula | C15H21N5O5 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -0.659 | Computed by RDKit |
| Heavy Atom Count | 25 | 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 | 4 | 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 | = | 79432.82 | nM | Prolongation of the stimulus-QRS interval by 50% of the maximum response at the Adenosine A1 receptor in langendorff guinea pig heart preparation | CHEMBL1125661 |
| Adenosine A2 receptor | EC50 | = | 91.2 | nM | Coronary arteries vasodilation at the Adenosine A2 receptor in langendorff guinea pig heart preparation | CHEMBL1125661 |
| Adenosine receptors; A1 & A2 | Ratio | = | 890.0 | Ratio of EC50 stim-QRS (conduction block) and EC50 for vasodilation of coronary arteries | CHEMBL1125661 | |