| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.000021 | 8 |
|
474.565 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C26H30N6O3/c1-25(2,3)15-9-6-14(7-10-15)8-11-17-30-22(27-4)18-23(31-17)32(13-29-18)19-16-12-26(16,24(35)28-5)21(34)20(19)33/h6-7,9-10,13,16,19-21,33-34H,12H2,1-5H3,(H,28,35)(H,27,30,31)/t16-,19-,20+,21+,26+/m1/s1 |
| InChI Key | KFDHETKJBRMNPR-LXILBCFHSA-N |
| SMILES | CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(C(C)(C)C)cc4)nc31)[C@H](O)[C@@H]2O |
| Molecular Formula | C26H30N6O3 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | 1.594 | Computed by RDKit |
| Heavy Atom Count | 35 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 8 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 3 | Computed by RDKit |
| Topological Polar Surface Area | 125.190 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Inhibition | = | 23.0 | % | Displacement of [3H]R-PIA from human recombinant adenosine A1 receptor expressed in CHO cells at 10 uM after 60 mins by liquid scintillation counting | CHEMBL2062514 |
| Adenosine A2a receptor | Inhibition | = | 7.0 | % | Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells at 10 uM after 60 mins by liquid scintillation counting | CHEMBL2062514 |
| Adenosine A3 receptor | Ki | = | 10.1 | nM | Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting | CHEMBL2062514 |
| Adenosine A3 receptor | Efficacy | = | 78.4 | % | Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production at 10 uM incubated for 30 mins prior to forskolin-stimulation measured after 15 mins by enzyme immunoassay relative to NECA | CHEMBL2062514 |