Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.001002 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
461.866
Chemical Representations
InChI InChI=1S/C19H20ClN7O5/c1-2-21-17(30)14-12(28)13(29)18(32-14)27-8-24-11-15(22-7-23-16(11)27)26-19(31)25-10-5-3-9(20)4-6-10/h3-8,12-14,18,28-29H,2H2,1H3,(H,21,30)(H2,22,23,25,26,31)/t12-,13+,14-,18+/m0/s1
InChI Key FLBGARACIIZDMU-MOROJQBDSA-N
SMILES CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
Molecular Formula C19H20ClN7O5
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP 0.879 Computed by RDKit
Heavy Atom Count 32 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 5 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 = 72.0 nM Displacement of [3H]CHA from Adenosine A1 receptor in rat brain homogenates CHEMBL1129034
Adenosine A2a receptor Ki = 1488.0 nM Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat striatal homogenates CHEMBL1129034
Adenosine A3 receptor Ki = 114.0 nM Displacement of [125I]AB-MECA from cloned rat Adenosine A3 receptor in stably transfected CHO cells CHEMBL1129034
Adenosine receptors; A1 & A3 Selectivity = 0.6 Selectivity, ratio between A1 receptor binding affinity / A3 receptor binding affinity CHEMBL1129034
Adenosine receptor A2a and A3 Selectivity = 13.0 Selectivity, ratio between A2A receptor binding affinity / A3 receptor binding affinity CHEMBL1129034