| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.000468 | 2 |
|
393.425 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C16H19N5O5S/c17-13-10-14(20-16(19-13)25-4-3-8-2-1-5-27-8)21(7-18-10)15-12(24)11(23)9(6-22)26-15/h1-2,5,7,9,11-12,15,22-24H,3-4,6H2,(H2,17,19,20)/t9-,11-,12-,15?/m0/s1 |
| InChI Key | BVOKQKZIUWGDTK-PHOHYCPASA-N |
| SMILES | Nc1nc(OCCc2cccs2)nc2c1ncn2C1O[C@@H](CO)[C@H](O)[C@@H]1O |
| Molecular Formula | C16H19N5O5S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -0.297 | Computed by RDKit |
| Heavy Atom Count | 27 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 11 | 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 | = | 11748.98 | 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 | = | 3.715 | nM | Concentration required for coronary arteries vasodilation at the Adenosine A2 receptor in langendorff guinea pig heart preparation | CHEMBL1125902 |
| Adenosine receptors; A1 & A2 | Ratio | = | 3500.0 | Ratio of stim-QRS (conduction block) to EC50 for vasodilation of coronary arteries | CHEMBL1125902 | |