[3H]NECA   Click here for help

GtoPdb Ligand ID: 425

Synonyms: [3H]adenosine-5'-(N-ethylcarboxamide)
PDB Ligand  Ligand is labelled  Ligand is radioactive
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 9
Hydrogen bond donors 4
Rotatable bonds 4
Topological polar surface area 148.41
Molecular weight 308.12
XLogP -0.62
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES CCNC(=O)C1OC(C(C1O)O)n1cnc2c1ncnc2N
Isomeric SMILES CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/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 7.9 – 8.2 pKd - 1-2
pKd 7.9 – 8.2 [1-2]
A2A receptor Hs Agonist Full agonist 7.7 pKd - 2
pKd 7.7 [2]
Ligand mentioned in the following text fields