| Compound Info | |||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||||
|
NAs.000040 | 7 |
|
474.331 | |||||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C18H15IN6S/c1-25-11-22-15-16(21-10-12-3-2-4-13(19)9-12)23-18(24-17(15)25)26-14-5-7-20-8-6-14/h2-9,11H,10H2,1H3,(H,21,23,24) |
| InChI Key | IQIXQKYLZKCEFF-UHFFFAOYSA-N |
| SMILES | Cn1cnc2c(NCc3cccc(I)c3)nc(Sc3ccncc3)nc21 |
| Molecular Formula | C18H15IN6S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 4.126 | Computed by RDKit |
| Heavy Atom Count | 26 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| Topological Polar Surface Area | 68.520 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 840.0 | nM | Binding affinity against adenosine A1 receptor from rat brain. | CHEMBL1128362 |
| Adenosine A2a receptor | Ki | = | 11600.0 | nM | Binding affinity against adenosine A2A receptor from rat brain. | CHEMBL1128362 |
| Adenosine A3 receptor | Ki | = | 166000.0 | nM | Binding affinity against adenosine A3 receptor from rat brain. | CHEMBL1128362 |
| Adenosine receptors; A1 & A3 | Ratio | = | 0.0051 | Ratio of the binding affinities against rat brain A1 and A3 receptors, KiA1/KiA3. | CHEMBL1128362 | |
| Adenosine receptor A2a and A3 | Ratio | = | 0.07 | Ratio of the binding affinities against rat brain A2a and A3 receptors, KiA2a/KiA3. | CHEMBL1128362 | |