PXS-4728A - Moligand™ , Inhibitor of amine oxidase copper containing 3, CAS No.P613022, Inhibitor of amine oxidase copper containing 3

CAS: P613022 Cat. No.: P613022 PubChem CID: 71812247

GRADE & PURITY Moligand™

Synonyms

4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide | BDBM220866 | PXS-4728 | SCHEMBL16766988 | US9302986, 23 | Q27283995 | PXS-4728A FREE BASE | (E)-4-((2-(Aminomethyl)-3-fluoroallyl)oxy)-N-(tert-butyl)benzamide | 1478364-40-7 | Benzamide,

Storage

Room temperature

Specifications

同義語

4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide | BDBM220866 | PXS-4728 | SCHEMBL16766988 | US9302986, 23 | Q27283995 | PXS-4728A FREE BASE | (E)-4-((2-(Aminomethyl)-3-fluoroallyl)oxy)-N-(tert-butyl)benzamide | 1478364-40-7 | Benzamide,

仕様と純度

Moligand™

保管条件

Room temperature

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Inhibitor of amine oxidase copper containing 3

名前と識別子

カノニカル・スマイル

NC/C(=C\F)/COc1ccc(cc1)C(=O)NC(C)(C)C

IUPAC Name

4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide

InChIKey

OWNSXNXYELKDSO-DHZHZOJOSA-N

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+

異性体SMILES

CC(C)(C)NC(=O)C1=CC=C(C=C1)OC/C(=C/F)/CN

PubChem CID

71812247

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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 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 - Fluoroalkene - Carboxylic acid derivative - Ether - Haloalkene - Vinyl halide - Vinyl fluoride - Organofluoride - Organohalogen compound - Primary aliphatic amine - Organic oxygen compound - Amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: 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

関連ターゲット（人間）

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)

MAOB Tclin Monoamine oxidase B (8835 Activities)

Discover Target: MAOB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AOC1 Tchem Diamine oxidase (68 Activities)

Discover Target: AOC1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 分子量: 280.340 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 280.159 Da
• Monoisotopic Mass: 280.159 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 20
• 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: 1

よくある質問

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is P613022. InChIKey OWNSXNXYELKDSO-DHZHZOJOSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.