Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000034 2
Target name Tax id
Adenosine A2a receptor 9606.0
Adenosine receptors; A1 & A3 9606.0
Adenosine receptors; A2a & A3 9606.0
Adenosine A1 receptor 9606.0
Adenosine A3 receptor 9606.0
427.417
Chemical Representations
InChI InChI=1S/C20H21N5O6/c1-29-12-6-3-11(4-7-12)5-8-14-22-18(24-30-2)15-19(23-14)25(10-21-15)20-17(28)16(27)13(9-26)31-20/h3-4,6-7,10,13,16-17,20,26-28H,9H2,1-2H3,(H,22,23,24)/t13-,16-,17-,20-/m1/s1
InChI Key MZYNTNQYNANXII-AEVYOOLXSA-N
SMILES CONc1nc(C#Cc2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Molecular Formula C20H21N5O6
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP -0.180 Computed by RDKit
Heavy Atom Count 31 Computed by RDKit
Ring Count 4 Computed by RDKit
Hydrogen Bond Acceptor Count 11 Computed by RDKit
Hydrogen Bond Donor Count 4 Computed by RDKit
Rotatable Bond Count 5 Computed by RDKit
Topological Polar Surface Area 144.010 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Adenosine A1 receptor Ki = 1870.0 nM Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells CHEMBL1142938
Adenosine A2a receptor Ki = 1780.0 nM Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells CHEMBL1142938
Adenosine A3 receptor Ki = 4.3 nM Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells CHEMBL1142938
Adenosine receptors; A1 & A3 Ratio Ki = 435.0 Selectivity for human adenosine A3 receptor over human adenosine A1 receptor CHEMBL1142938
Adenosine receptors; A2a & A3 Ratio Ki = 414.0 Selectivity for human adenosine A3 receptor over human adenosine A2A receptor CHEMBL1142938