Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.001099 8
Target name Tax id
Adenosine A2a receptor 9606.0
Adenosine receptors; A1 & A3 9606.0
Adenosine receptors; A1 & A2a 9606.0
Adenosine receptors; A2a & A3 9606.0
Adenosine A1 receptor 9606.0
Adenosine A3 receptor 9606.0
553.361
Chemical Representations
InChI InChI=1S/C20H24IN7O4/c1-20(31)13(29)18(32-14(20)17(30)22-2)28-9-25-12-15(26-19(23-3)27-16(12)28)24-8-10-5-4-6-11(21)7-10/h4-7,9,13-14,18,29,31H,8H2,1-3H3,(H,22,30)(H2,23,24,26,27)/t13-,14+,18+,20-/m0/s1
InChI Key BCBWBWYAEYYGGB-LOSGSANQSA-N
SMILES CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(NC)nc32)[C@H](O)[C@]1(C)O
Molecular Formula C20H24IN7O4
Functional Fragments
Base Ribose Phosphate
Base Structure
Unmatch
 No Image Available
Match
Calculated Properties
logP 0.840 Computed by RDKit
Heavy Atom Count 32 Computed by RDKit
Ring Count 4 Computed by RDKit
Hydrogen Bond Acceptor Count 10 Computed by RDKit
Hydrogen Bond Donor Count 5 Computed by RDKit
Rotatable Bond Count 6 Computed by RDKit
Topological Polar Surface Area 146.450 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Adenosine A1 receptor Ki = 1310.0 nM Displacement of [3H]DPCPX binding to adenosine A1 receptors of bovine cortical membranes CHEMBL1144357
Adenosine A2a receptor Ki = 4000.0 nM Displacement of [3H]CGS-21680 binding to adenosine A2A receptors of bovine striatal membranes CHEMBL1144357
Adenosine A3 receptor Ki = 1200.0 nM Displacement of [125I]AB-MECA from adenosine A3 receptors in bovine cortical membranes CHEMBL1144357
Adenosine receptors; A1 & A2a Ratio = 3.05 Relative affinities against adenosine A2A and A1 receptors (ratio of KiA2A/KiA1) CHEMBL1144357
Adenosine receptors; A1 & A3 Ratio = 0.92 Relative affinities for adenosine A3 and A1 receptors (ratio of KiA3/KiA1) CHEMBL1144357
Adenosine receptors; A2a & A3 Ratio = 3.33 Relative affinities for adenosine A2A and A3 receptors (ratio of KiA2A/KiA3) CHEMBL1144357