| Compound Info | |||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||
|
NAs.000769 | 8 |
|
368.781 | |||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C14H17ClN6O4/c1-16-12(24)14-3-5(14)7(8(22)9(14)23)21-4-17-6-10(20-25-2)18-13(15)19-11(6)21/h4-5,7-9,22-23H,3H2,1-2H3,(H,16,24)(H,18,19,20)/t5-,7-,8+,9+,14+/m1/s1 |
| InChI Key | IDFINWOKYJJUJZ-RGUAOFKASA-N |
| SMILES | CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NOC)nc(Cl)nc31)[C@H](O)[C@@H]2O |
| Molecular Formula | C14H17ClN6O4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -0.518 | Computed by RDKit |
| Heavy Atom Count | 25 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 9 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 4 | 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 | = | 1160.0 | nM | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A1 receptor expressed in HEK293 cells | CHEMBL1145629 |
| Adenosine A3 receptor | Ki | = | 877.0 | nM | Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A3 receptor expressed in HEK293 cells | CHEMBL1145629 |
| Unchecked | Ratio Ki | = | 1.3 | Selectivity for mouse adenosine A3 receptor over mouse adenosine A1 receptor | CHEMBL1145629 | |
| Adenosine receptors; A1 & A3 | Ratio Ki | = | 1.8 | Selectivity for human adenosine A3 receptor over human adenosine A1 receptor | CHEMBL1145629 | |
| Adenosine A2a receptor | Inhibition | = | 2.0 | % | Displacement of radioligand from human A2A adenosine receptor expressed in HEK293 cells at 10 uM | CHEMBL1145629 |
| Adenosine A2a receptor | Inhibition | = | 2.0 | % | Displacement of [3H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarbox-amidoadenosine from mouse recombinant adenosine A2A receptor expressed in HEK293 at 100 uM | CHEMBL1145629 |
| Adenosine A1 receptor | Ki | = | 265.0 | nM | Displacement of radioligand from human adenosine A1 receptor expressed in CHO cells | CHEMBL1145629 |
| Adenosine A3 receptor | Ki | = | 149.0 | nM | Displacement of radioligand from human adenosine A3 receptor expressed in CHO cells | CHEMBL1145629 |