| Compound Info | |||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||||
|
NAs.001006 | 7 |
|
395.208 | |||||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C13H14IN7/c1-21-7-17-10-11(18-13(20-15)19-12(10)21)16-6-8-3-2-4-9(14)5-8/h2-5,7H,6,15H2,1H3,(H2,16,18,19,20) |
| InChI Key | KCIGXTVZJWKYGS-UHFFFAOYSA-N |
| SMILES | Cn1cnc2c(NCc3cccc(I)c3)nc(NN)nc21 |
| Molecular Formula | C13H14IN7 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.866 | Computed by RDKit |
| Heavy Atom Count | 21 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| Topological Polar Surface Area | 93.680 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 5440.0 | nM | Binding affinity against adenosine A1 receptor from rat brain. | CHEMBL1128362 |
| Adenosine A2a receptor | Ki | = | 19600.0 | nM | Binding affinity against adenosine A2A receptor from rat brain. | CHEMBL1128362 |
| Adenosine A3 receptor | Ki | = | 109000.0 | nM | Binding affinity against adenosine A3 receptor from rat brain. | CHEMBL1128362 |
| Adenosine receptors; A1 & A3 | Ratio | = | 0.05 | Ratio of the binding affinities against rat brain A1 and A3 receptors, KiA1/KiA3. | CHEMBL1128362 | |
| Adenosine receptor A2a and A3 | Ratio | = | 0.18 | Ratio of the binding affinities against rat brain A2a and A3 receptors, KiA2a/KiA3. | CHEMBL1128362 | |