| Compound Info | |||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||||
|
NAs.000359 | 2 |
|
496.265 | |||||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C17H17IN6O4/c1-19-17-22-13(21-15(27)8-3-2-4-9(18)5-8)11-14(23-17)24(7-20-11)16-12(26)10(25)6-28-16/h2-5,7,10,12,16,25-26H,6H2,1H3,(H2,19,21,22,23,27)/t10-,12-,16-/m1/s1 |
| InChI Key | TUNMDANEYFOARS-NSODJVPESA-N |
| SMILES | CNc1nc(NC(=O)c2cccc(I)c2)c2ncn([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 |
| Molecular Formula | C17H17IN6O4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | 0.976 | Computed by RDKit |
| Heavy Atom Count | 28 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 9 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| Topological Polar Surface Area | 134.420 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 660.0 | nM | Binding affinity against adenosine A1 receptor from rat brain. | CHEMBL1128362 |
| Adenosine A2a receptor | Ki | = | 3390.0 | nM | Binding affinity against adenosine A2A receptor from rat brain. | CHEMBL1128362 |
| Adenosine A3 receptor | Ki | = | 73100.0 | nM | Binding affinity against adenosine A3 receptor from rat brain. | CHEMBL1128362 |
| Adenosine receptors; A1 & A3 | Ratio | = | 0.009000000000000001 | Ratio of the binding affinities against rat brain A1 and A3 receptors, KiA1/KiA3. | CHEMBL1128362 | |
| Adenosine receptor A2a and A3 | Ratio | = | 0.046 | Ratio of the binding affinities against rat brain A2a and A3 receptors, KiA2a/KiA3. | CHEMBL1128362 | |