| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.000037 | 2 |
|
441.488 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C22H27N5O5/c28-9-16-18(29)19(30)22(32-16)27-12-25-17-20(23-11-24-21(17)27)26-14-7-4-8-15(14)31-10-13-5-2-1-3-6-13/h1-3,5-6,11-12,14-16,18-19,22,28-30H,4,7-10H2,(H,23,24,26)/t14?,15-,16-,18-,19-,22?/m1/s1 |
| InChI Key | XSVRBMOJKPAIJX-IHORJFDXSA-N |
| SMILES | OC[C@H]1OC(n2cnc3c(NC4CCC[C@H]4OCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O |
| Molecular Formula | C22H27N5O5 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | 0.988 | Computed by RDKit |
| Heavy Atom Count | 32 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| Topological Polar Surface Area | 134.780 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A2a receptor | Ki | = | 476.0 | nM | Binding Assay: The compounds were studied in binding assays to determine selectivity and potency to A1, A2a and A3 adenosine receptors. | CHEMBL3639014 |
| Adenosine A1 receptor | Ki | = | 1.72 | nM | Binding Assay: The compounds were studied in binding assays to determine selectivity and potency to A1, A2a and A3 adenosine receptors. | CHEMBL3639014 |
| Adenosine A3 receptor | Ki | = | 2620.0 | nM | Binding Assay: The compounds were studied in binding assays to determine selectivity and potency to A1, A2a and A3 adenosine receptors. | CHEMBL3639014 |