| Compound Info | |||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||||
|
NAs.000306 | 2 |
|
592.012 | |||||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C28H26ClN7O6/c1-2-30-26(40)23-21(38)22(39)27(42-23)36-14-31-20-24(35-28(41)32-17-10-6-9-16(29)13-17)33-19(34-25(20)36)12-11-18(37)15-7-4-3-5-8-15/h3-10,13-14,18,21-23,27,37-39H,2H2,1H3,(H,30,40)(H2,32,33,34,35,41)/t18?,21-,22+,23-,27+/m0/s1 |
| InChI Key | UUCNGRBVWRGMEH-NYOCXEDJSA-N |
| SMILES | CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4cccc(Cl)c4)nc(C#CC(O)c4ccccc4)nc32)[C@H](O)[C@@H]1O |
| Molecular Formula | C28H26ClN7O6 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Unmatch
|
Match
|
|
| Calculated Properties | ||
|---|---|---|
| logP | 1.964 | Computed by RDKit |
| Heavy Atom Count | 42 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 6 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| Topological Polar Surface Area | 183.750 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 814.0 | nM | Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA. | CHEMBL1131059 |
| Adenosine A2a receptor | Inhibition | = | 12.0 | % | Binding affinity against Adenosine A2A receptor of rat striatal membranes using [3H]- CGS 21680 at 10E-4 | CHEMBL1131059 |
| Adenosine A3 receptor | Ki | = | 696.0 | nM | Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-. | CHEMBL1131059 |
| Adenosine receptors; A1 & A3 | Ratio | = | 1.2 | 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 | > | 140.0 | 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 | = | 696.0 | nM | Displacement of radioligand [125I]AB-MECA binding at rat A3 receptor expressed in CHO cells | CHEMBL1139581 |
| Adenosine A1 receptor | Ki | = | 814.0 | nM | Inhibition of [3H]R-PIA binding to Adenosine A1 receptor from rat brain membrane | CHEMBL1145258 |
| Adenosine A3 receptor | Ki | = | 696.0 | nM | Displacement of [125I]AB-MECA from rat adenosine A3 receptor expressed in CHO cells | CHEMBL1138998 |