| Compound Info | |||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||
|
NAs.000111 | 2 |
|
338.368 | |||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C14H22N6O4/c1-2-3-4-16-14-19-8-11(15)17-6-18-12(8)20(14)13-10(23)9(22)7(5-21)24-13/h6-7,9-10,13,21-23H,2-5H2,1H3,(H,16,19)(H2,15,17,18)/t7-,9-,10-,13-/m1/s1 |
| InChI Key | OQQOFNMNLZCUPG-QYVSTXNMSA-N |
| SMILES | CCCCNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |
| Molecular Formula | C14H22N6O4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
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| Calculated Properties | ||
|---|---|---|
| logP | -0.768 | Computed by RDKit |
| Heavy Atom Count | 24 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| Topological Polar Surface Area | 151.570 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 11400.0 | nM | Displacement of [3H]DPCPX (without GTP) from Adenosine A1 receptor of rat cortical membrane | CHEMBL1129060 |
| Adenosine A1 receptor | Ki | = | 45500.0 | nM | Displacement of [3H]DPCPX (with GTP) from Adenosine A1 receptor of rat cortical membrane | CHEMBL1129060 |
| Adenosine A1 receptor | GTP shift | = | 4.0 | Relative affinities for rat Adenosine A1 receptor in the presence and absence of GTP | CHEMBL1129060 | |
| Adenosine A2 receptor | Ki | = | 11500.0 | nM | Displacement of [3H]-CGS- 21680 from Adenosine A2 receptor of rat striatal membranes | CHEMBL1129060 |
| Adenosine A1 receptor | Ki | = | 11400.0 | nM | Binding affinity to adenosine A1 receptor in rat brain membranes by measuring displacement of specific [3H]PIA as radioligand. | CHEMBL1128285 |
| Adenosine A2a receptor | Ki | = | 11500.0 | nM | Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 as radioligand | CHEMBL1128285 |
| Adenosine A3 receptor | Displacement | = | 31.0 | % | Binding affinity determined by displacement of specific binding of [125I]N-(4-amino-3-iodophenethyl)-adenosine in membranes of CHO cells stably transfected with the rat Adenosine A3 receptor | CHEMBL1128285 |