compound 16 [PMID: 31498617]   

GtoPdb Ligand ID: 10482

Compound class: Synthetic organic
Comment: Compound 16 is reported as a novel, selective agonist of the class A orphan GPCR, MRGPRX1 [1]. Compound 16 is extensively metabolised in mouse liver microsomes and this probably accounts for the short in vivo half-life (~20 m in) that was observed following intravenous administration in mice.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 111.92
Molecular weight 435.13
XLogP 4.47
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1ccccc1S(=O)(=O)Nc1ccc(cc1Oc1ccc2c(c1)ccnc2N)C
Isomeric SMILES COc1ccccc1S(=O)(=O)Nc1ccc(cc1Oc1ccc2c(c1)ccnc2N)C
InChI InChI=1S/C23H21N3O4S/c1-15-7-10-19(26-31(27,28)22-6-4-3-5-20(22)29-2)21(13-15)30-17-8-9-18-16(14-17)11-12-25-23(18)24/h3-14,26H,1-2H3,(H2,24,25)
InChI Key BWEJNHRMGZUMNU-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel