Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000862 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
441.448
Chemical Representations
InChI InChI=1S/C20H23N7O5/c1-3-21-18(30)15-13(28)14(29)19(32-15)27-9-24-12-16(22-8-23-17(12)27)26-20(31)25-11-6-4-10(2)5-7-11/h4-9,13-15,19,28-29H,3H2,1-2H3,(H,21,30)(H2,22,23,25,26,31)/t13-,14+,15-,19+/m0/s1
InChI Key DCWCIJXJORRPCS-QCUYGVNKSA-N
SMILES CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(C)cc4)ncnc32)[C@H](O)[C@@H]1O
Molecular Formula C20H23N7O5
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP 0.534 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 = 124.0 nM Displacement of [3H]CHA from Adenosine A1 receptor in rat brain homogenates CHEMBL1129034
Adenosine A2a receptor Ki = 351.0 nM Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat striatal homogenates CHEMBL1129034
Adenosine A3 receptor Ki = 32.3 nM Displacement of [125I]AB-MECA from cloned rat Adenosine A3 receptor in stably transfected CHO cells CHEMBL1129034
Adenosine receptors; A1 & A3 Selectivity = 3.8 Selectivity, ratio between A1 receptor binding affinity / A3 receptor binding affinity CHEMBL1129034
Adenosine receptor A2a and A3 Selectivity = 11.0 Selectivity, ratio between A2A receptor binding affinity / A3 receptor binding affinity CHEMBL1129034