PXS-4728A - Moligand™,≥99% , CAS No.1478364-68-9

CAS: 1478364-68-9 Cat. No.: P651104 Molecular Weight: 316.80 EC Number: 810-755-5 PubChem CID: 71812246

GRADE & PURITY Moligand™, ≥99%

Synonyms

6W2049SJPH | (E)-4-(2-(aminomethyl)-3-fluoroallyloxy)-N-tert-butylbenzamide hydrochloride | EX-A4639 | (E)-4-((2-(Aminomethyl)-3-fluoroallyl)oxy)-N-(tert-butyl)benzamidehydrochloride | PXS 4728 HCl | (E)-4-((2-(Aminomethyl)-3-fluoroallyl)oxy)-N-(tert-buty

Storage

Store at -20°C,Argon charged,Desiccated

Shipped In

Ice chest + Ice pads

Overview

PXS-4728A is a potent semicarbazide-sensitive amine oxidase (SSAO) inhibitor. PXS-4728A inhibits airway inflammation. PXS-4728A has the potential for the research of chronic obstructive pulmonary disease (COPD).

Specifications

Synonyms

6W2049SJPH | (E)-4-(2-(aminomethyl)-3-fluoroallyloxy)-N-tert-butylbenzamide hydrochloride | EX-A4639 | (E)-4-((2-(Aminomethyl)-3-fluoroallyl)oxy)-N-(tert-butyl)benzamidehydrochloride | PXS 4728 HCl | (E)-4-((2-(Aminomethyl)-3-fluoroallyl)oxy)-N-(tert-buty

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

PXS-4728A (BI-1467335) is a selective, orally active inhibitor of semicarbazide-sensitive amine oxidase ( SSAO ). PXS-4728A ameliorates chronic obstructive pulmonary disease in mice.

Storage

Store at -20°C, Argon charged, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(C)(C)NC(=O)C1=CC=C(C=C1)OCC(=CF)CN.Cl
• IUPAC Name: 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide;hydrochloride
• InChIKey: AEMZEDNMNLIDSL-YGCVIUNWSA-N
• INCHI: 1S/C15H21FN2O2.ClH/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);1H/b11-8+
• Isomeric SMILES: CC(C)(C)NC(=O)C1=CC=C(C=C1)OC/C(=C/F)/CN.Cl
• Alternate CAS: 1478364-68-9
• PubChem CID: 71812246
• MeSH Entry Terms: PXS-4728A
• Molecular Weight: 316.80

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Secondary carboxylic acid amides Amino acids and derivatives Vinyl fluorides Fluoroalkenes Organofluorides Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzamide - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Fluoroalkene - Haloalkene - Vinyl fluoride - Vinyl halide - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Amine - Organic nitrogen compound - Hydrochloride - Organooxygen compound - Organic oxygen compound - Primary amine - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

AOC3 Tchem Membrane primary amine oxidase (1 Activities)

Discover Target: AOC3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 250 mg/mL (789.14 mM; Need ultrasonic) H2O : 100 mg/mL (315.66 mM; Need ultrasonic)
• Sensitivity: air sensitive; Moisture sensitive
• Molecular Weight: 316.800 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 316.135 Da
• Monoisotopic Mass: 316.135 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 342.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

XLogP3