| Compound Info | |||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||||
|
NAs.000749 | 2 |
|
537.577 | |||||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C26H31N7O6/c1-4-6-7-8-9-17-30-22(32-26(37)29-15-10-12-16(38-3)13-11-15)18-23(31-17)33(14-28-18)25-20(35)19(34)21(39-25)24(36)27-5-2/h10-14,19-21,25,34-35H,4-7H2,1-3H3,(H,27,36)(H2,29,30,31,32,37)/t19-,20+,21-,25+/m0/s1 |
| InChI Key | AOGVIQYJUIIKMJ-UGCAPWQASA-N |
| SMILES | CCCCC#Cc1nc(NC(=O)Nc2ccc(OC)cc2)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1 |
| Molecular Formula | C26H31N7O6 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.776 | Computed by RDKit |
| Heavy Atom Count | 39 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 8 | Computed by RDKit |
| Topological Polar Surface Area | 172.750 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 428.0 | nM | Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA. | CHEMBL1131059 |
| Adenosine A2a receptor | Ki | = | 2330.0 | nM | Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680. | CHEMBL1131059 |
| Adenosine A3 receptor | Ki | = | 211.0 | nM | Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-. | CHEMBL1131059 |
| Adenosine receptors; A1 & A3 | Ratio | = | 2.0 | 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 | = | 11.0 | 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 | = | 211.0 | nM | Displacement of radioligand [125I]AB-MECA binding at rat A3 receptor expressed in CHO cells | CHEMBL1139581 |
| Adenosine A1 receptor | Ki | = | 428.0 | nM | Inhibition of [3H]R-PIA binding to Adenosine A1 receptor from rat brain membrane | CHEMBL1145258 |
| Adenosine A3 receptor | Ki | = | 211.0 | nM | Displacement of [125I]AB-MECA from rat adenosine A3 receptor expressed in CHO cells | CHEMBL1138998 |