| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.000542 | 2 |
|
451.290 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C13H18IN5O3S/c1-5(2)23-3-6-8(20)9(21)12(22-6)19-4-16-7-10(15)17-13(14)18-11(7)19/h4-6,8-9,12,20-21H,3H2,1-2H3,(H2,15,17,18)/t6-,8-,9-,12-/m1/s1 |
| InChI Key | WOXGODBYBFTUCN-WOUKDFQISA-N |
| SMILES | CC(C)SC[C@H]1O[C@@H](n2cnc3c(N)nc(I)nc32)[C@H](O)[C@@H]1O |
| Molecular Formula | C13H18IN5O3S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 0.774 | Computed by RDKit |
| Heavy Atom Count | 23 | 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 | 4 | 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 | = | 56.2 | % | Ability to displace [3H]DPCPX from Adenosine A1 receptor in rat cortical membrane at 10e-5 M | CHEMBL1135807 |
| Adenosine A2a receptor | Ki | = | 820.0 | nM | Binding affinity at Adenosine A2A receptor in rat striatal membrane by [3H]ZM-241385 displacement. | CHEMBL1135807 |
| Adenosine A3 receptor | Ki | = | 546.0 | nM | Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [125I]-AB MECA displacement. | CHEMBL1135807 |
| Adenosine A2a receptor | Emax | = | 100.0 | % | Maximum level of G-protein activation (Emax) compared to CGS 21680 through Adenosine A2A receptor in CHO cells using cAMP assay | CHEMBL1135807 |
| Adenosine A3 receptor | Emax | = | 17.0 | % | % 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 |