| Compound Info | |||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||||||
|
NAs.000628 | 2 |
|
556.386 | |||||||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C19H21IN6O4S/c1-21-17(29)14-12(27)13(28)18(30-14)26-8-23-11-15(24-19(31-2)25-16(11)26)22-7-9-4-3-5-10(20)6-9/h3-6,8,12-14,18,27-28H,7H2,1-2H3,(H,21,29)(H,22,24,25)/t12-,13+,14-,18+/m0/s1 |
| InChI Key | OIHRRULXBCUMIP-MOROJQBDSA-N |
| SMILES | CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(SC)nc32)[C@H](O)[C@@H]1O |
| Molecular Formula | C19H21IN6O4S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.130 | Computed by RDKit |
| Heavy Atom Count | 31 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 6 | 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 | = | 2140.0 | nM | Tested for the binding affinity of A1 receptor by displacing the [3H]-PIA in rat brain membranes | CHEMBL1127377 |
| Adenosine A2a receptor | Ki | = | 3210.0 | nM | Tested for the binding affinity of A2a receptor by displacing the [3H]-CGS- 21680 in rat striatal membranes | CHEMBL1127377 |
| Adenosine A3 receptor | Ki | = | 2.3 | nM | Tested for the binding affinity of A3 receptor by displacing N6-[[125I]-4-amino-3-iodobenzyl]-adenosine-5''-N-methyluronamide from membranes of CHO cells transfected with rat A3-cDNA | CHEMBL1127377 |
| Equilibrative nucleoside transporter 1 | Ki | = | 49500.0 | nM | Inhibition of [3H]S-(4-Nitrobenzyl)-6-thioinosine binding to adenosine uptake sites in rat brain membranes | CHEMBL1127377 |
| Adenosine A3 receptor | Selectivity ratio | = | 22000.0 | Selectivity for cloned rat A3 receptor | CHEMBL1127377 | |
| Adenosine receptors; A1 & A3 | Ratio | = | 930.0 | Ratio of Ki for A1 and A3 receptors | CHEMBL1127377 | |
| Adenosine receptor A2a and A3 | Ratio | = | 1400.0 | Ratio of Ki for A2a and A3 receptors | CHEMBL1127377 | |