Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.001523 2
Target name Tax id
Adenosine A2a receptor 9606.0
Adenosine receptors; A1 & A3 9606.0
Adenosine A3 receptor 9606.0
Adenosine A1 receptor 9606.0
541.415
Chemical Representations
InChI InChI=1S/C20H24IN5O3S/c1-2-6-30-9-14-16(27)17(28)20(29-14)26-11-25-15-18(23-10-24-19(15)26)22-8-12-4-3-5-13(21)7-12/h3-5,7,10-11,14,16-17,20,27-28H,2,6,8-9H2,1H3,(H,22,23,24)/t14-,16-,17-,20-/m1/s1
InChI Key XVFAAMYENHFFLZ-WVSUBDOOSA-N
SMILES CCCSC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
Molecular Formula C20H24IN5O3S
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP 2.805 Computed by RDKit
Heavy Atom Count 30 Computed by RDKit
Ring Count 4 Computed by RDKit
Hydrogen Bond Acceptor Count 9 Computed by RDKit
Hydrogen Bond Donor Count 3 Computed by RDKit
Rotatable Bond Count 8 Computed by RDKit
Topological Polar Surface Area 105.320 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Adenosine A1 receptor Displacement = 42.0 % Percentage displacement of [3H]DPCPX from rat cortical membranes Adenosine A1 receptor at 10 uM CHEMBL1132635
Adenosine A2a receptor Displacement = 42.0 % Percentage displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatal membranes at 10 uM CHEMBL1132635
Adenosine A3 receptor Ki = 44.3 nM Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [125I]AB-MECA displacement. CHEMBL1132635
Adenosine receptors; A1 & A3 Ratio > 225.7 Ratio of displacement of A1 receptor to A3 receptor CHEMBL1132635
Adenosine A3 receptor Radioligand bound = 10.0 % Percentage of [35S]GTP-gamma-S, binding to the human adenosine A3 receptor stimulated at 10E-4 M CHEMBL1132635