Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000101 2
Target name Tax id
Adenosine A2 receptor 9606.0
Adenosine receptors; A1 & A2 9606.0
Adenosine A1 receptor 9606.0
393.444
Chemical Representations
InChI InChI=1S/C18H27N5O5/c19-15-12-16(22-18(21-15)27-7-6-10-4-2-1-3-5-10)23(9-20-12)17-14(26)13(25)11(8-24)28-17/h9-11,13-14,17,24-26H,1-8H2,(H2,19,21,22)/t11-,13-,14-,17?/m0/s1
InChI Key VHMUQIWMOXQFBP-JVCSGSNQSA-N
SMILES Nc1nc(OCCC2CCCCC2)nc2c1ncn2C1O[C@@H](CO)[C@H](O)[C@@H]1O
Molecular Formula C18H27N5O5
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
 No Image Available
Match
Calculated Properties
logP 0.369 Computed by RDKit
Heavy Atom Count 28 Computed by RDKit
Ring Count 4 Computed by RDKit
Hydrogen Bond Acceptor Count 10 Computed by RDKit
Hydrogen Bond Donor Count 4 Computed by RDKit
Rotatable Bond Count 6 Computed by RDKit
Topological Polar Surface Area 148.770 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Adenosine A1 receptor Ki = 1500.0 nM Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radioligand CHEMBL1125572
Adenosine A2 receptor Ratio = 22.0 nM Binding affinity against adenosine A2 receptor using [3H]- NECA as radioligand CHEMBL1125572
Adenosine receptors; A1 & A2 Ratio = 0.014 Ratio of A2 to A1. CHEMBL1125572
Adenosine A1 receptor EC50 = 8709.64 nM Prolongation of the stimulus-QRS interval by 50% of the maximum response at the adenosine A1 receptor in langendorff guinea pig heart preparation CHEMBL1125661
Adenosine A2 receptor EC50 = 1.023 nM Coronary arteries vasodilation at the adenosine A2 receptor in langendorff guinea pig heart preparation CHEMBL1125661
Adenosine receptors; A1 & A2 Ratio = 8700.0 Ratio of EC50 stim-QRS (conduction block) and EC50 for vasodilation of coronary arteries CHEMBL1125661