| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.000656 | 2 |
|
405.524 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C19H27N5O3S/c1-3-5-6-7-8-13-22-17(20)14-18(23-13)24(11-21-14)19-16(26)15(25)12(27-19)10-28-9-4-2/h11-12,15-16,19,25-26H,3-6,9-10H2,1-2H3,(H2,20,22,23)/t12-,15-,16-,19-/m1/s1 |
| InChI Key | NNYFHBDEEQGDOH-BGIGGGFGSA-N |
| SMILES | CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CSCCC)[C@@H](O)[C@H]3O)c2n1 |
| Molecular Formula | C19H27N5O3S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.713 | Computed by RDKit |
| Heavy Atom Count | 28 | 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 | 7 | 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 | = | 46.5 | % | Displacement of [3H]DPCPX from Adenosine A1 receptor in rat cortical membrane at 10e-5 M | CHEMBL1135807 |
| Adenosine A2a receptor | Ki | = | 170.0 | nM | Binding affinity at Adenosine A2A receptor in rat striatal membrane by [3H]ZM-241385 displacement. | CHEMBL1135807 |
| Adenosine A3 receptor | Ki | = | 88.3 | nM | Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [125I]-AB MECA displacement. | CHEMBL1135807 |
| Adenosine A2a receptor | Emax | = | 82.0 | % | 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 | = | 800.0 | nM | G-protein activation in human Adenosine A2A receptor expressed in CHO cells using cAMP assay | CHEMBL1135807 |
| Adenosine A3 receptor | Emax | = | 33.0 | % | Percent inhibition of forskolin induced (10 uM) cAMP production compared to C1-IB-MECA through Adenosine A3 receptor expressed in CHO cells at 10 uM | CHEMBL1135807 |