Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000095 2
Target name Tax id
Adenosine A2a receptor 9606.0
Adenosine receptors; A1 & A3 9606.0
Adenosine receptors; A1 & A2a 9606.0
Adenosine A1 receptor 9606.0
Adenosine A3 receptor 9606.0
524.319
Chemical Representations
InChI InChI=1S/C19H21IN6O4/c1-19(29)13(27)18(30-14(19)17(28)21-2)26-9-25-12-15(23-8-24-16(12)26)22-7-10-4-3-5-11(20)6-10/h3-6,8-9,13-14,18,27,29H,7H2,1-2H3,(H,21,28)(H,22,23,24)/t13-,14+,18+,19-/m0/s1
InChI Key MHTAJFWUNYJYTG-RAKLQZGLSA-N
SMILES CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@]1(C)O
Molecular Formula C19H21IN6O4
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP 0.798 Computed by RDKit
Heavy Atom Count 30 Computed by RDKit
Ring Count 4 Computed by RDKit
Hydrogen Bond Acceptor Count 9 Computed by RDKit
Hydrogen Bond Donor Count 4 Computed by RDKit
Rotatable Bond Count 5 Computed by RDKit
Topological Polar Surface Area 134.420 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Adenosine A1 receptor Ki = 5620.0 nM Displacement of [3H]DPCPX binding to adenosine A1 receptors of bovine cortical membranes CHEMBL1144357
Adenosine A2a receptor Displacement = 5.0 % Percent displacement of [3H]CGS-21680 binding to adenosine A2A receptors of bovine striatal membranes at 0.00005 M CHEMBL1144357
Adenosine A3 receptor Ki = 3510.0 nM Displacement of [125I]AB-MECA from adenosine A3 receptors in bovine cortical membranes CHEMBL1144357
Adenosine receptors; A1 & A2a Ratio > 1.78 Relative affinities against adenosine A2A and A1 receptors (ratio of KiA2A/KiA1) CHEMBL1144357
Adenosine receptors; A1 & A3 Ratio = 0.57 Relative affinities for adenosine A3 and A1 receptors (ratio of KiA3/KiA1) CHEMBL1144357