AB-MECA   Click here for help

GtoPdb Ligand ID: 416

Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 10
Hydrogen bond donors 5
Rotatable bonds 6
Topological polar surface area 160.44
Molecular weight 399.17
XLogP 0.32
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES CNC(=O)C1OC(C(C1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)N
Isomeric SMILES CNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)N
InChI InChI=1S/C18H21N7O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6,19H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
A3 receptor Hs Agonist Full agonist 7.7 pKi - 1-2
pKi 7.7 [1-2]
A2A receptor Hs Agonist Full agonist 5.4 pKi - 1
pKi 5.4 [1]