Heclin - ≥98%(HPLC) , CAS No.890605-54-6

CAS: 890605-54-6 Cat. No.: H287965 Molecular Weight: 283.32

GRADE & PURITY ≥98%(HPLC)

Synonyms

N-(4-Acetylphenyl)-3-(5-ethyl-2-furanyl)-2-propenamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

N-(4-Acetylphenyl)-3-(5-ethyl-2-furanyl)-2-propenamide

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

HECT E3 ubiquitin ligase inhibitor; inhibits Nedd4, Smurf2 and WWP1 (IC50values are 6.3, 6.8 and 6.9μM respectively). Selective for HECT-mediated over RING-mediated ubiquitination.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CCC1=CC=C(O1)C=CC(=O)NC2=CC=C(C=C2)C(=O)C
• IUPAC Name: (E)-N-(4-acetylphenyl)-3-(5-ethylfuran-2-yl)prop-2-enamide
• InChIKey: SPTWXRJNCFIDRQ-ZHACJKMWSA-N
• INCHI: 1S/C17H17NO3/c1-3-15-8-9-16(21-15)10-11-17(20)18-14-6-4-13(5-7-14)12(2)19/h4-11H,3H2,1-2H3,(H,18,20)/b11-10+
• Isomeric SMILES: CCC1=CC=C(O1)/C=C/C(=O)NC2=CC=C(C=C2)C(=O)C
• Molecular Weight: 283.32
• Reaxy-Rn: 36563351
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=36563351&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Furanoid fatty acids Anilides Acetophenones N-arylamides Benzoyl derivatives Aryl alkyl ketones Heteroaromatic compounds Furans Secondary carboxylic acid amides Oxacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Furanoid fatty acid - Acetophenone - Anilide - Benzoyl - N-arylamide - Aryl alkyl ketone - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Furan - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Aldehyde - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 28.33, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 14.17, Max Conc. mM: 50
• Molecular Weight: 283.320 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 283.121 Da
• Monoisotopic Mass: 283.121 Da
• Topological Polar Surface Area: 59.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 397.000
• 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

References

1. Huaxing Su, Yitong Zhang, Zhongwei He, Yucong Yang, Yuqin Ren, Wei Cao, Yufeng Liu, Jiangong Ren, Yufen Wang, Guixing Wang, Chunguang Gong, Jilun Hou.  (2024)  Functional analysis of the ube3a response in Japanese flounder (Paralichthys olivaceus) to CSBV infection.  FISH & SHELLFISH IMMUNOLOGY,      [PMID:38461876] [10.1016/j.fsi.2024.109495]