| Compound Info | |||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||||
|
NAs.000494 | 2 |
|
455.475 | |||||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C21H25N7O5/c1-2-22-19(31)16-14(29)15(30)20(33-16)28-11-26-13-17(24-10-25-18(13)28)27-21(32)23-9-8-12-6-4-3-5-7-12/h3-7,10-11,14-16,20,29-30H,2,8-9H2,1H3,(H,22,31)(H2,23,24,25,27,32)/t14-,15+,16-,20+/m0/s1 |
| InChI Key | TYQFTUKEFXSCKI-KSVNGYGVSA-N |
| SMILES | CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O |
| Molecular Formula | C21H25N7O5 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | -0.054 | Computed by RDKit |
| Heavy Atom Count | 33 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 9 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| Topological Polar Surface Area | 163.520 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 129.0 | nM | Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA. | CHEMBL1131059 |
| Adenosine A2a receptor | Ki | = | 2650.0 | nM | Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680. | CHEMBL1131059 |
| Adenosine A3 receptor | Ki | = | 149.0 | nM | Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-. | CHEMBL1131059 |
| Adenosine receptors; A1 & A3 | Ratio | = | 0.86 | Selectivity for binding affinity towards A1 adenosine receptor in rat brain membrane and rat A3 receptor expressed in CHO cells. | CHEMBL1131059 | |
| Adenosine receptor A2a and A3 | Ratio | = | 18.0 | Selectivity for binding affinity towards A2A adenosine receptor in rat striatal membrane and rat A3 receptor expressed in CHO cells. | CHEMBL1131059 | |
| Adenosine A3 receptor | Ki | = | 149.0 | nM | Displacement of radioligand [125I]AB-MECA binding at rat A3 receptor expressed in CHO cells | CHEMBL1139581 |
| Adenosine A1 receptor | Ki | = | 129.0 | nM | Inhibition of [3H]R-PIA binding to Adenosine A1 receptor from rat brain membrane | CHEMBL1145258 |
| Adenosine A3 receptor | Ki | = | 149.0 | nM | Displacement of [125I]AB-MECA from rat adenosine A3 receptor expressed in CHO cells | CHEMBL1138998 |