| Compound Info | |||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||
|
NAs.000027 | 2 |
|
533.545 | |||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C26H27N7O6/c1-2-27-25(37)22-20(35)21(36)26(39-22)33-14-30-19-23(28-13-29-24(19)33)32-16-8-10-17(11-9-16)38-12-18(34)31-15-6-4-3-5-7-15/h3-11,13-14,20-22,26,35-36H,2,12H2,1H3,(H,27,37)(H,31,34)(H,28,29,32)/t20-,21+,22-,26+/m0/s1 |
| InChI Key | IXGUOIAEFXFZHP-IMIIHFCZSA-N |
| SMILES | CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O |
| Molecular Formula | C26H27N7O6 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | 1.343 | Computed by RDKit |
| Heavy Atom Count | 39 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 11 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 9 | Computed by RDKit |
| Topological Polar Surface Area | 172.750 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 8.5 | nM | Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells | CHEMBL1142924 |
| Adenosine A2b receptor | EC50 | = | 7.3 | nM | Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production | CHEMBL1142924 |
| Adenosine A3 receptor | Ki | = | 38.4 | nM | Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells | CHEMBL1142924 |
| Adenosine A2a receptor | Ki | > | 1000.0 | nM | Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells | CHEMBL1142924 |
| Adenosine A2a receptor | Activity | = | 45.0 | % | Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells | CHEMBL1142924 |
| Adenosine A2b receptor | logEC50 | = | -0.863 | Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of adenylate cyclase | CHEMBL1145544 | |
| Adenosine A2b receptor | Activity | = | 1.327 | Agonist activity human adenosine A2B receptor expressed in CHO cells assessed as stimulation of adenylate cyclase relative to NECA | CHEMBL1145544 | |