| Compound Info | |||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||||
|
NAs.001001 | 8 |
|
530.729 | |||||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C18H17ClFIN6O2/c1-22-16(28)12-6-11(20)17(29-12)27-8-24-13-14(25-18(19)26-15(13)27)23-7-9-3-2-4-10(21)5-9/h2-5,8,11-12,17H,6-7H2,1H3,(H,22,28)(H,23,25,26)/t11-,12+,17-/m1/s1 |
| InChI Key | OVZAFHPZNKQRQH-BWACUDIHSA-N |
| SMILES | CNC(=O)[C@@H]1C[C@@H](F)[C@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)O1 |
| Molecular Formula | C18H17ClFIN6O2 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 3.068 | Computed by RDKit |
| Heavy Atom Count | 29 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| Topological Polar Surface Area | 93.960 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 1420.0 | nM | Binding affinity against adenosine A1 receptor from rat brain. | CHEMBL1128362 |
| Adenosine A2a receptor | Ki | = | 98000.0 | nM | Binding affinity against adenosine A2A receptor from rat brain. | CHEMBL1128362 |
| Adenosine A3 receptor | Ki | = | 17800.0 | nM | Binding affinity against adenosine A3 receptor from rat brain. | CHEMBL1128362 |
| Adenosine A3 receptor | Inhibition | = | 11.2 | % | Ability to inhibit the adenylyl cyclase in CHO cells stably transfected with rat Adenosine A3 receptor at the concentration of 100 uM | CHEMBL1128362 |
| Adenosine receptors; A1 & A3 | Ratio | = | 0.08 | Ratio of the binding affinities against rat brain A1 and A3 receptors, KiA1/KiA3. | CHEMBL1128362 | |
| Adenosine receptor A2a and A3 | Ratio | = | 5.5 | Ratio of the binding affinities against rat brain A2a and A3 receptors, KiA2a/KiA3. | CHEMBL1128362 | |
| Adenosine A3 receptor | Ratio | = | 5.6 | Ratio of the concentration (100 uM) effecting adenylyl cyclase and binding affinity against rat brain A3 receptors. | CHEMBL1128362 | |