(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.
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2D Structure
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Physico-chemical Properties
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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
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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
1. Lansu K, Karpiak J, Liu J, Huang XP, McCorvy JD, Kroeze WK, Che T, Nagase H, Carroll FI, Jin J et al.. (2017)
In silico design of novel probes for the atypical opioid receptor MRGPRX2.
Nat Chem Biol, 13 (5): 529-536. [PMID:28288109]