| Compound Info | |||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||||
|
NAs.000915 | 2 |
|
515.527 | |||||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C23H29N7O7/c1-4-24-21(33)18-16(31)17(32)22(37-18)30-11-28-15-19(26-10-27-20(15)30)29-23(34)25-8-7-12-5-6-13(35-2)14(9-12)36-3/h5-6,9-11,16-18,22,31-32H,4,7-8H2,1-3H3,(H,24,33)(H2,25,26,27,29,34)/t16-,17+,18-,22+/m0/s1 |
| InChI Key | RKHFTDCSAUSEQQ-RQXXJAGISA-N |
| SMILES | CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)NCCc4ccc(OC)c(OC)c4)ncnc32)[C@H](O)[C@@H]1O |
| Molecular Formula | C23H29N7O7 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | -0.037 | Computed by RDKit |
| Heavy Atom Count | 37 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 11 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 9 | Computed by RDKit |
| Topological Polar Surface Area | 181.980 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 1770.0 | nM | Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA. | CHEMBL1131059 |
| Adenosine A2a receptor | Ki | = | 1570.0 | nM | Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680. | CHEMBL1131059 |
| Adenosine A3 receptor | Ki | = | 411.0 | nM | Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-. | CHEMBL1131059 |
| Adenosine receptors; A1 & A3 | Ratio | = | 4.3 | 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 | = | 3.8 | 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 | = | 411.0 | nM | Displacement of radioligand [125I]AB-MECA binding at rat A3 receptor expressed in CHO cells | CHEMBL1139581 |
| Adenosine A1 receptor | Ki | = | 1770.0 | nM | Inhibition of [3H]R-PIA binding to Adenosine A1 receptor from rat brain membrane | CHEMBL1145258 |
| Adenosine A3 receptor | Ki | = | 411.0 | nM | Displacement of [125I]AB-MECA from rat adenosine A3 receptor expressed in CHO cells | CHEMBL1138998 |