(R)-ZINC-3573   Click here for help

GtoPdb Ligand ID: 9566

Synonyms: ZINC-72453573
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: (R)-ZINC-3573 is a selective probe for the orphan GPCR, MAS-related G protein-coupled receptor member X2 (MRGPRX2) [1]. The (S)-enantiomer is inactive at this receptor.
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 4
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 36.67
Molecular weight 307.18
XLogP 3.66
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES CN(C1CCN(C1)c1cc(nc2n1ncc2)c1ccccc1)C
Isomeric SMILES CN([C@@H]1CCN(C1)c1cc(nc2n1ncc2)c1ccccc1)C
InChI InChI=1S/C18H21N5/c1-21(2)15-9-11-22(13-15)18-12-16(14-6-4-3-5-7-14)20-17-8-10-19-23(17)18/h3-8,10,12,15H,9,11,13H2,1-2H3/t15-/m1/s1
Bioactivity Comments
(R)-ZINC-3573 induces calcium mobilization in mast cells via activation of endogenous MRGPRX2, and this receptor activation promotes mast cell degranulation [1].
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
MRGPRX2 Primary target of this compound Hs Agonist Agonist 6.1 pEC50 - 1
pEC50 6.1 (EC50 7.6x10-7 M) [1]