| Compound Info | |||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||
|
NAs.001356 | 2 |
|
415.519 | |||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C20H25N5O3S/c1-2-8-29-10-14-16(26)17(27)20(28-14)25-12-24-15-18(22-11-23-19(15)25)21-9-13-6-4-3-5-7-13/h3-7,11-12,14,16-17,20,26-27H,2,8-10H2,1H3,(H,21,22,23)/t14-,16-,17-,20-/m1/s1 |
| InChI Key | SAIWICSBUHUKBF-WVSUBDOOSA-N |
| SMILES | CCCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O |
| Molecular Formula | C20H25N5O3S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 2.201 | Computed by RDKit |
| Heavy Atom Count | 29 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 9 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 8 | Computed by RDKit |
| Topological Polar Surface Area | 105.320 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 5875.0 | nM | Displacement of [3H]DPCPX from rat cortical membranes Adenosine A1 receptor | CHEMBL1132635 |
| Adenosine A2a receptor | Ki | = | 7990.0 | nM | Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatal membranes | CHEMBL1132635 |
| Adenosine A3 receptor | Ki | = | 647.0 | nM | Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [125I]AB-MECA displacement. | CHEMBL1132635 |
| Adenosine receptors; A1 & A3 | Ratio | = | 8.7 | Ratio of displacement of A1 receptor to A3 receptor | CHEMBL1132635 | |
| Adenosine A3 receptor | Radioligand bound | = | 7.0 | % | Percentage of [35S]GTP-gamma-S, binding to the human adenosine A3 receptor stimulated at 10E-4 M | CHEMBL1132635 |