| Compound Info | |||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||
|
NAs.006225 | 7 |
|
370.497 | |||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C21H30N4O2/c1-3-5-24-17-16(18(26)25(6-4-2)20(24)27)22-19(23-17)21-10-13-7-14(11-21)9-15(8-13)12-21/h13-15H,3-12H2,1-2H3,(H,22,23)/t13-,14+,15-,21? |
| InChI Key | WCTROWWKIKVJMP-BZLHJXTRSA-N |
| SMILES | CCCn1c(=O)c2nc(C34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)[nH]c2n(CCC)c1=O |
| Molecular Formula | C21H30N4O2 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 3.174 | Computed by RDKit |
| Heavy Atom Count | 27 | Computed by RDKit |
| Ring Count | 6 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 5 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| Topological Polar Surface Area | 72.680 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Ki | = | 13.0 | nM | Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine as radioligand in guinea pig forebrain membranes | CHEMBL1126169 |
| Adenosine A2 receptor | Ki | = | 5100.0 | nM | Binding affinity against adenosine A2 receptor using N-[3H]-ethyladenosin-5''-uronamide as radioligand in rat striatal membranes. | CHEMBL1126169 |
| Adenosine A1 receptor | Ki | = | 82.0 | nM | Binding affinity against adenosine A1 receptor using N6-[3H]-cyclohexyladenosinene in rat whole brain membranes | CHEMBL1126169 |
| Brain adenylate cyclase 1 | Ki | > | 5000.0 | nM | KB for inhibition of adenylate cyclase stimulation in human platelet membranes | CHEMBL1126169 |
| Adenosine receptors; A1 & A2 | Ratio | = | 390.0 | Selectivity is defined as the ratio of Ki(A2 adenosine receptor) / Ki(A1 adenosine receptor) | CHEMBL1126169 | |