compound 16 [PMID: 31498617]

Ligand id: 10482

Name: compound 16 [PMID: 31498617]

Structure and Physico-chemical Properties

2D Structure
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Calculated 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

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-(2-(1-Aminoisoquinolin-6-yloxy)-4-methylphenyl)-2-methoxybenzenesulfonamide
Comments
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.
Database Links
GtoPdb PubChem SID 385612241
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