PXS-4681A   Click here for help

GtoPdb Ligand ID: 9753

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: PXS-4681A is reported as a potent, selective and irreversible inhibitor of semicarbazide-sensitive amine oxidase (SSAO; also known as vascular adhesion protein-1 or VAP-1) with drug-like properties [2] (note that the compound was synthesised as the hydrochloride salt and that we show the chemical structure for the parent molecule). PXS-4681A has antiinflammatory effects in vitro and in vivo [1-2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 103.79
Molecular weight 260.06
XLogP 0.01
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NCC(=CF)COc1ccc(cc1)S(=O)(=O)N
Isomeric SMILES NC/C(=C\F)/COc1ccc(cc1)S(=O)(=O)N
InChI InChI=1S/C10H13FN2O3S/c11-5-8(6-12)7-16-9-1-3-10(4-2-9)17(13,14)15/h1-5H,6-7,12H2,(H2,13,14,15)/b8-5+
InChI Key GJRSZKOPZAJCGZ-VMPITWQZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]benzenesulfonamide
Database Links Click here for help
BindingDB Ligand 220874
GtoPdb PubChem SID 354702226
PubChem CID 72190183
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