| Compound Info | |||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||
|
NAs.000981 | 2 |
|
428.449 | |||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C20H24N6O5/c1-3-21-19(29)16-14(27)15(28)20(31-16)26-10-25-13-17(23-9-24-18(13)26)22-8-11-5-4-6-12(7-11)30-2/h4-7,9-10,14-16,20,27-28H,3,8H2,1-2H3,(H,21,29)(H,22,23,24)/t14-,15+,16-,20+/m0/s1 |
| InChI Key | JTIYCZNMHZLDEU-KSVNGYGVSA-N |
| SMILES | CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(OC)c4)ncnc32)[C@H](O)[C@@H]1O |
| Molecular Formula | C20H24N6O5 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | 0.202 | 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 | 7 | Computed by RDKit |
| Topological Polar Surface Area | 143.650 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 69.0 | nM | Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined | CHEMBL1127835 |
| Adenosine A2 receptor | Ki | = | 38.0 | nM | Binding affinity for A2-adenosine receptor by the displacement of specific [3H]-CGS- binding in rat striatal membranes was determined | CHEMBL1127835 |
| Adenosine A3 receptor | Ki | = | 4.3 | nM | Binding affinity for recombinant rat A3-adenosine receptor by the displacement of specific [125I]APNEA or [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5'-N-methyluronamide | CHEMBL1127835 |
| Adenosine receptors; A1 & A3 | Ratio | = | 16.0 | Ratio of binding affinities for A1 receptor compared to that of A3 receptor | CHEMBL1127835 | |
| Unchecked | Ratio | = | 8.8 | Ratio of binding affinities for A2 receptor compared to that of A3 receptor | CHEMBL1127835 | |