PXS-4728A

Ligand id: 9346

Name: PXS-4728A

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 64.35
Molecular weight 280.16
XLogP 2.29
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide
Synonyms
PXS4728A
Comments
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.
Database Links
GtoPdb PubChem SID 328083448
PubChem CID 71812247
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Search UniChem for chemical match using the InChIKey OWNSXNXYELKDSO-DHZHZOJOSA-N
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