Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000906 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
544.737
Chemical Representations
InChI InChI=1S/C18H18ClIN6O4/c1-21-17(29)14-12(27)13(28)18(30-14)26-7-25-11-15(23-6-24-16(11)26)22-5-8-3-2-4-9(20)10(8)19/h2-4,6-7,12-14,18,27-28H,5H2,1H3,(H,21,29)(H,22,23,24)/t12-,13+,14-,18?/m0/s1
InChI Key AJASMUGOIFKXOZ-CDJKEZFESA-N
SMILES CNC(=O)[C@H]1OC(n2cnc3c(NCc4cccc(I)c4Cl)ncnc32)[C@H](O)[C@@H]1O
Molecular Formula C18H18ClIN6O4
Functional Fragments
Base Ribose Phosphate
Base Structure
Unmatch
 No Image Available
Match
Calculated Properties
logP 1.062 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 = 820.0 nM Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA. CHEMBL1131059
Adenosine A2a receptor Ki = 470.0 nM Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680. CHEMBL1131059
Adenosine A3 receptor Ki = 0.33 nM Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-. CHEMBL1131059
Adenosine receptors; A1 & A3 Ratio = 2500.0 Selectivity for binding affinity towards A1 adenosine receptor in rat brain membrane and rat A3 receptor expressed in CHO cells. CHEMBL1131059
Adenosine receptor A2a and A3 Ratio = 1400.0 Selectivity for binding affinity towards A2A adenosine receptor in rat striatal membrane and rat A3 receptor expressed in CHO cells. CHEMBL1131059