| Compound Info | |||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||
|
NAs.000054 | 7 |
|
177.211 | |||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C8H11N5/c1-5(2)13-4-12-8-6(13)7(9)10-3-11-8/h3-5H,1-2H3,(H2,9,10,11) |
| InChI Key | WAPXYHTXSGPYEX-UHFFFAOYSA-N |
| SMILES | CC(C)n1cnc2ncnc(N)c21 |
| Molecular Formula | C8H11N5 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
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|
| Calculated Properties | ||
|---|---|---|
| logP | 0.989 | Computed by RDKit |
| Heavy Atom Count | 13 | Computed by RDKit |
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 5 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 1 | Computed by RDKit |
| Topological Polar Surface Area | 69.620 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 20000.0 | nM | Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells | CHEMBL1153377 |
| Adenosine A2a receptor | Ki | = | 12000.0 | nM | Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells | CHEMBL1153377 |
| Adenosine A2b receptor | Ki | > | 30000.0 | nM | Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity | CHEMBL1153377 |
| Adenosine A3 receptor | Ki | > | 100000.0 | nM | Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells | CHEMBL1153377 |