| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.000079 | 2 |
|
371.397 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C18H21N5O4/c1-18(26)12(8-24)27-17(14(18)25)23-10-22-13-15(20-9-21-16(13)23)19-7-11-5-3-2-4-6-11/h2-6,9-10,12,14,17,24-26H,7-8H2,1H3,(H,19,20,21)/t12-,14+,17?,18-/m1/s1 |
| InChI Key | JUXMUHRFAKKIRP-XEHQFDSASA-N |
| SMILES | C[C@@]1(O)[C@@H](CO)OC(n2cnc3c(NCc4ccccc4)ncnc32)[C@@H]1O |
| Molecular Formula | C18H21N5O4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 0.440 | Computed by RDKit |
| Heavy Atom Count | 27 | 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 | 5 | Computed by RDKit |
| Topological Polar Surface Area | 125.550 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Displacement | = | 23.0 | % | Percent displacement of [3H]DPCPX binding to adenosine A1 receptors of bovine cortical membranes at 0.00005 M | CHEMBL1144357 |
| Adenosine A2a receptor | Displacement | = | 21.0 | % | Percent displacement of [3H]CGS-21680 binding to adenosine A2A receptors of bovine striatal membranes at 0.00005 M | CHEMBL1144357 |
| Adenosine A3 receptor | Displacement | = | 15.0 | % | Percent displacement of [125I]AB-MECA binding to adenosine A3 receptors of bovine cortical membranes at 0.00005 M | CHEMBL1144357 |