Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000868 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
495.418
Chemical Representations
InChI InChI=1S/C20H20F3N7O5/c1-2-24-17(33)14-12(31)13(32)18(35-14)30-8-27-11-15(25-7-26-16(11)30)29-19(34)28-10-6-4-3-5-9(10)20(21,22)23/h3-8,12-14,18,31-32H,2H2,1H3,(H,24,33)(H2,25,26,28,29,34)/t12-,13+,14-,18+/m0/s1
InChI Key MQIZZPSCHINNAZ-MOROJQBDSA-N
SMILES CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4C(F)(F)F)ncnc32)[C@H](O)[C@@H]1O
Molecular Formula C20H20F3N7O5
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP 1.244 Computed by RDKit
Heavy Atom Count 35 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 = 384.0 nM Displacement of [3H]CHA from Adenosine A1 receptor in rat brain homogenates CHEMBL1129034
Adenosine A2a receptor Ki = 10000.0 nM Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat striatal homogenates CHEMBL1129034
Adenosine A3 receptor Ki = 54.0 nM Displacement of [125I]AB-MECA from cloned rat Adenosine A3 receptor in stably transfected CHO cells CHEMBL1129034
Adenosine receptors; A1 & A3 Selectivity = 7.4 Selectivity, ratio between A1 receptor binding affinity / A3 receptor binding affinity CHEMBL1129034
Adenosine receptor A2a and A3 Selectivity = 190.0 Selectivity, ratio between A2A receptor binding affinity / A3 receptor binding affinity CHEMBL1129034