| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000005 | 2 |
|
598.620 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C30H30N8O6/c39-24-25(40)30(44-26(24)29(41)35-19-8-9-19)37-16-34-23-27(32-15-33-28(23)37)31-11-10-18-14-36(22-7-2-1-6-21(18)22)13-17-4-3-5-20(12-17)38(42)43/h1-7,12,14-16,19,24-26,30,39-40H,8-11,13H2,(H,35,41)(H,31,32,33)/t24-,25+,26-,30+/m0/s1 |
| InChI Key | PTAYJHZAKIDIKG-YRIIQKNPSA-N |
| SMILES | O=C(NC1CC1)[C@H]1O[C@@H](n2cnc3c(NCCc4cn(Cc5cccc([N+](=O)[O-])c5)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O |
| Molecular Formula | C30H30N8O6 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 2.290 | Computed by RDKit |
| Heavy Atom Count | 44 | Computed by RDKit |
| Ring Count | 7 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 12 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 10 | Computed by RDKit |
| Topological Polar Surface Area | 182.490 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Displacement | = | 100.0 | % | Percent displacement from adenosine A1 receptor at 10e-5 M in rat brain membrane in vitro. | CHEMBL1127433 |
| Adenosine A1 receptor | Displacement | = | 63.0 | % | Percent displacement from adenosine A1 receptor at 10e-7 M in rat brain membrane in vitro. | CHEMBL1127433 |
| Adenosine A1 receptor | Ki | = | 29.0 | nM | Binding affinity for adenosine A1 receptor in vitro using rat brain membranes. | CHEMBL1127433 |
| Adenosine A2 receptor | Displacement | = | 99.0 | % | Percent displacement from adenosine A2 receptor at 10e-5 M in rat striatal membrane in vitro. | CHEMBL1127433 |
| Adenosine A2 receptor | Displacement | = | 46.0 | % | Percent displacement from adenosine A2 receptor at 10e-7 M in rat striatal membrane in vitro. | CHEMBL1127433 |
| Adenosine A2 receptor | Ki | = | 182.0 | nM | Binding affinity for adenosine A2 receptor in vitro using rat striatal membrane. | CHEMBL1127433 |
| Mus musculus | ED50 | < | 10.0 | mg.kg-1 | Effective dose of compound for phenylbenzoquinone-Induced writhing in mice after peroral administration expressed as analgesic activity; Not calculated | CHEMBL1127433 |