Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000448 2
Target name Tax id
Adenosine A2a receptor 10116.0
Adenosine receptors; A1 & A3 10116.0
Adenosine receptor A2a and A3 10116.0
Adenosine A1 receptor 10116.0
Adenosine A3 receptor 10116.0
447.839
Chemical Representations
InChI InChI=1S/C18H18ClN7O5/c1-20-16(29)13-11(27)12(28)17(31-13)26-7-23-10-14(21-6-22-15(10)26)25-18(30)24-9-4-2-3-8(19)5-9/h2-7,11-13,17,27-28H,1H3,(H,20,29)(H2,21,22,24,25,30)/t11-,12+,13-,17+/m0/s1
InChI Key SDGRGNLJHTUVQL-PFHKOEEOSA-N
SMILES CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
Molecular Formula C18H18ClN7O5
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP 0.489 Computed by RDKit
Heavy Atom Count 31 Computed by RDKit
Ring Count 4 Computed by RDKit
Hydrogen Bond Acceptor Count 9 Computed by RDKit
Hydrogen Bond Donor Count 5 Computed by RDKit
Rotatable Bond Count 4 Computed by RDKit
Topological Polar Surface Area 163.520 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Adenosine A1 receptor Ki = 550.0 nM Displacement of [3H]CHA from Adenosine A1 receptor in rat brain homogenates CHEMBL1129034
Adenosine A2a receptor Ki = 6698.0 nM Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat striatal homogenates CHEMBL1129034
Adenosine A3 receptor Ki = 115.0 nM Displacement of [125I]AB-MECA from cloned rat Adenosine A3 receptor in stably transfected CHO cells CHEMBL1129034
Adenosine receptors; A1 & A3 Selectivity = 4.8 Selectivity, ratio between A1 receptor binding affinity / A3 receptor binding affinity CHEMBL1129034
Adenosine receptor A2a and A3 Selectivity = 58.0 Selectivity, ratio between A2A receptor binding affinity / A3 receptor binding affinity CHEMBL1129034