| Compound Info | |||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||||
|
NAs.000059 | 7 |
|
408.247 | |||||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C15H17IN6/c1-21(2)15-19-13(12-14(20-15)22(3)9-18-12)17-8-10-5-4-6-11(16)7-10/h4-7,9H,8H2,1-3H3,(H,17,19,20) |
| InChI Key | XBNTWQABLLKTFL-UHFFFAOYSA-N |
| SMILES | CN(C)c1nc(NCc2cccc(I)c2)c2ncn(C)c2n1 |
| Molecular Formula | C15H17IN6 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 2.646 | Computed by RDKit |
| Heavy Atom Count | 22 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 6 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| Topological Polar Surface Area | 58.870 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 1480.0 | nM | Binding affinity against adenosine A1 receptor from rat brain. | CHEMBL1128362 |
| Adenosine A2a receptor | Ki | = | 9890.0 | nM | Binding affinity against adenosine A2A receptor from rat brain. | CHEMBL1128362 |
| Adenosine A3 receptor | Ki | = | 15000.0 | nM | Binding affinity against adenosine A3 receptor from rat brain. | CHEMBL1128362 |
| Adenosine receptors; A1 & A3 | Ratio | = | 0.099 | Ratio of the binding affinities against rat brain A1 and A3 receptors, KiA1/KiA3. | CHEMBL1128362 | |
| Adenosine receptor A2a and A3 | Ratio | = | 0.66 | Ratio of the binding affinities against rat brain A2a and A3 receptors, KiA2a/KiA3. | CHEMBL1128362 | |