| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.000784 | 2 |
|
423.543 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C18H29N7O3S/c1-9(2)5-6-21-24-18-22-15(19)12-16(23-18)25(8-20-12)17-14(27)13(26)11(28-17)7-29-10(3)4/h6,8-11,13-14,17,26-27H,5,7H2,1-4H3,(H3,19,22,23,24)/b21-6+/t11-,13-,14-,17-/m1/s1 |
| InChI Key | UUYLHNPWTBUDFV-DXALFEDPSA-N |
| SMILES | CC(C)C/C=N/Nc1nc(N)c2ncn([C@@H]3O[C@H](CSC(C)C)[C@@H](O)[C@H]3O)c2n1 |
| Molecular Formula | C18H29N7O3S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.613 | Computed by RDKit |
| Heavy Atom Count | 29 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 11 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 8 | Computed by RDKit |
| Topological Polar Surface Area | 143.700 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Displacement | = | 13.0 | % | Displacement of [3H]DPCPX from Adenosine A1 receptor in rat cortical membrane at 10e-5 M | CHEMBL1135807 |
| Adenosine A2a receptor | Ki | = | 1800.0 | nM | Binding affinity at Adenosine A2A receptor in rat striatal membrane by [3H]ZM-241385 displacement. | CHEMBL1135807 |
| Adenosine A3 receptor | Ki | = | 409.0 | nM | Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [125I]-AB MECA displacement. | CHEMBL1135807 |
| Adenosine A2a receptor | Emax | = | 56.0 | % | Maximum level of G-protein activation (Emax) compared to CGS 21680 through Adenosine A2A receptor expressed in CHO cells using cAMP assay | CHEMBL1135807 |
| Adenosine A2a receptor | EC50 | = | 10400.0 | nM | G-protein activation in human Adenosine A2A receptor expressed in CHO cells using cAMP assay | CHEMBL1135807 |
| Adenosine A3 receptor | Emax | = | 26.0 | % | % inhibition of forskolin induced (10 uM) cAMP production compared to C1-IB-MECA through Adenosine A3 receptor expressed in CHO cells at 30 uM | CHEMBL1135807 |