PXS-4728A   Click here for help

GtoPdb Ligand ID: 9346

Synonyms: PXS4728A
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: VAP-1/SSAO (gene symbol AOC3) is an endothelial bound adhesion molecule with amine oxidase activity that is reported to be involved in neutrophil egress from the microvasculature during inflammation. The primary reference [3] indicates the potential of inhibiting this enzyme using PXS-4728A, as a therapeutic approach in lung diseases that are characterized by a neutrophilic pattern of inflammation. A more recent paper reports PXS-4728A-mediated suppression of airway inflammation and fibrosis, as well as improved lung function in experimental COPD [1]. Thirty nine analogues are exemplified in [2] but without discrete activity values.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 64.35
Molecular weight 280.16
XLogP 2.25
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NCC(=CF)COc1ccc(cc1)C(=O)NC(C)(C)C
Isomeric SMILES NC/C(=C\F)/COc1ccc(cc1)C(=O)NC(C)(C)C
InChI InChI=1S/C15H21FN2O2/c1-15(2,3)18-14(19)12-4-6-13(7-5-12)20-10-11(8-16)9-17/h4-8H,9-10,17H2,1-3H3,(H,18,19)/b11-8+
InChI Key OWNSXNXYELKDSO-DHZHZOJOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide
Synonyms Click here for help
PXS4728A
Database Links Click here for help
GtoPdb PubChem SID 328083448
PubChem CID 71812247
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