| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.001467 | 2 |
|
395.489 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C16H25N7O3S/c1-8(2)4-5-19-22-16-20-13(17)10-14(21-16)23(7-18-10)15-12(25)11(24)9(26-15)6-27-3/h5,7-9,11-12,15,24-25H,4,6H2,1-3H3,(H3,17,20,21,22)/b19-5+/t9-,11-,12-,15-/m1/s1 |
| InChI Key | NUBVUORRDABELS-AYSLJPDLSA-N |
| SMILES | CSC[C@H]1O[C@@H](n2cnc3c(N)nc(N/N=C/CC(C)C)nc32)[C@H](O)[C@@H]1O |
| Molecular Formula | C16H25N7O3S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 0.835 | Computed by RDKit |
| Heavy Atom Count | 27 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 11 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| Topological Polar Surface Area | 143.700 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Displacement | = | 18.9 | % | Ability to displace [3H]DPCPX from Adenosine A1 receptor in rat cortical membrane at 10e-5 M | CHEMBL1135807 |
| Adenosine A2a receptor | Ki | = | 220.0 | nM | Binding affinity at Adenosine A2A receptor in rat striatal membrane by [3H]ZM-241385 displacement. | CHEMBL1135807 |
| Adenosine A3 receptor | Ki | = | 253.0 | nM | Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [125I]-AB MECA displacement. | CHEMBL1135807 |
| Adenosine A2a receptor | Emax | = | 44.0 | % | Maximum level of G-protein activation (Emax) compared to CGS 21680 through Adenosine A2A receptor expressed in CHO cells using cAMP assay | CHEMBL1135807 |
| Adenosine A2a receptor | EC50 | = | 5000.0 | nM | G-protein activation in human Adenosine A2A receptor expressed in CHO cells using cAMP assay | CHEMBL1135807 |
| Adenosine A3 receptor | Emax | = | 41.0 | % | % inhibition of forskolin induced (10 uM) cAMP production compared to C1-IB-MECA through Adenosine A3 receptor expressed in CHO cells at 30 uM | CHEMBL1135807 |