| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.000055 | 2 |
|
377.470 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C17H23N5O3S/c1-3-4-5-6-7-11-20-15(18)12-16(21-11)22(9-19-12)17-14(24)13(23)10(25-17)8-26-2/h9-10,13-14,17,23-24H,3-5,8H2,1-2H3,(H2,18,20,21)/t10-,13-,14-,17-/m1/s1 |
| InChI Key | DZVQSQRNHKKZLJ-IWCJZZDYSA-N |
| SMILES | CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CSC)[C@@H](O)[C@H]3O)c2n1 |
| Molecular Formula | C17H23N5O3S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
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| Calculated Properties | ||
|---|---|---|
| logP | 0.932 | Computed by RDKit |
| Heavy Atom Count | 26 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 9 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| Topological Polar Surface Area | 119.310 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A1 receptor | Displacement | = | 35.9 | % | Ability to displace [3H]DPCPX from Adenosine A1 receptor in rat cortical membrane at 10e-5 M | CHEMBL1135807 |
| Adenosine A2a receptor | Ki | = | 60.0 | nM | Binding affinity at Adenosine A2A receptor in rat striatal membrane by [3H]ZM-241385 displacement. | CHEMBL1135807 |
| Adenosine A3 receptor | Ki | = | 14.5 | nM | Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [125I]-AB MECA displacement. | CHEMBL1135807 |
| Adenosine A2a receptor | Emax | = | 45.0 | % | 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 | = | 700.0 | nM | G-protein activation in human Adenosine A2A receptor expressed in CHO cells using cAMP assay | CHEMBL1135807 |
| Adenosine A3 receptor | Emax | = | 72.0 | % | Percent inhibition of forskolin induced (10 uM) cAMP production compared to C1-IB-MECA through Adenosine A3 receptor expressed in CHO cells at 3 uM | CHEMBL1135807 |