| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000087 | 2 |
|
603.683 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C34H33N7O4/c42-28-29(43)34(45-30(28)33(44)39-23-12-13-23)41-19-38-27-31(36-18-37-32(27)41)35-15-14-22-17-40(26-11-4-3-10-25(22)26)16-21-8-5-7-20-6-1-2-9-24(20)21/h1-11,17-19,23,28-30,34,42-43H,12-16H2,(H,39,44)(H,35,36,37)/t28-,29+,30-,34+/m0/s1 |
| InChI Key | GLRDXGDJRCHXJJ-CTMYTVLESA-N |
| SMILES | O=C(NC1CC1)[C@H]1O[C@@H](n2cnc3c(NCCc4cn(Cc5cccc6ccccc56)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O |
| Molecular Formula | C34H33N7O4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | 3.535 | Computed by RDKit |
| Heavy Atom Count | 45 | Computed by RDKit |
| Ring Count | 8 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 9 | Computed by RDKit |
| Topological Polar Surface Area | 139.350 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Displacement | = | 93.0 | % | Percent displacement from adenosine A1 receptor at 10e-5 M in rat brain membrane in vitro. | CHEMBL1127433 |
| Adenosine A1 receptor | Displacement | = | 20.0 | % | Percent displacement from adenosine A1 receptor at 10e-7 M in rat brain membrane in vitro. | CHEMBL1127433 |
| Adenosine A1 receptor | Ki | = | 370.0 | nM | Binding affinity for adenosine A1 receptor in rat brain membrane | CHEMBL1127433 |
| Adenosine A2 receptor | Displacement | = | 76.0 | % | Percent displacement from adenosine A2 receptor at 10e-5 M in rat striatal membrane in vitro. | CHEMBL1127433 |
| Adenosine A2 receptor | Displacement | = | 8.0 | % | Percent displacement from adenosine A2 receptor at 10e-7 M in rat striatal membrane in vitro. | CHEMBL1127433 |
| Adenosine A2 receptor | Ki | = | 1400.0 | nM | Binding affinity for adenosine A2 receptor in vitro using rat striatal membrane. | CHEMBL1127433 |
| Mus musculus | ED50 | = | 2.4 | mg.kg-1 | Effective dose for phenylbenzoquinone-induced writhing in mice after peroral administration expressed as analgesic activity. | CHEMBL1127433 |