Edasalonexent - ≥98% , Nuclear factor NF-kappa-B complex inhibitor, CAS No.1204317-86-1, Nuclear factor NF-kappa-B complex inhibitor

CAS: 1204317-86-1 Cat. No.: E646583 Molecular Weight: 490.68 PubChem CID: 44626120

GRADE & PURITY ≥98%

Synonyms

Benzamide, 2-hydroxy-N-(2-(((4Z,7Z,10Z,13Z,16Z,19Z)-1-oxo-4,7,10,13,16,19-docosahexaen-1-yl)amino)ethyl)- | CAT 1004 | N-(2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16, 19-hexaenamidoethyl)-2-hydroxybenzamide | Edasalonexent | N-(2-(4Z,7Z,10Z,13Z,16Z,19Z)

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Edasalonexent (CAT-1004) is an orally bioavailable NF-κB inhibitor.

In Vitro

Edasalonexent is an orally administered small molecule in which salicylic acid and docosahexaenoic acid (DHA) are covalently conjugated through an ethylenediamine linker and that is designed to synergistically leverage the ability of both of these compounds to inhibit NF-κB. Edasalonexent significantly inhibits NF-κB p65-dependent inflammatory responses as well as downstream proinflammatory genes modulated by p65 in the golden retriever duchenne muscular dystrophy (DMD) model. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

The treatment of mdx mice with Edasalonexent for 20 weeks results in reduced susceptibility of the extensor digitorum longus muscle to eccentric contraction-induced injury . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Oil

IC50& Target:NF-κB

Specifications

Synonyms

Benzamide, 2-hydroxy-N-(2-(((4Z, 7Z, 10Z, 13Z, 16Z, 19Z)-1-oxo-4, 7, 10, 13, 16, 19-docosahexaen-1-yl)amino)ethyl)- | CAT 1004 | N-(2-(4Z, 7Z, 10Z, 13Z, 16Z, 19Z)-docosa-4, 7, 10, 13, 16, 19-hexaenamidoethyl)-2-hydroxybenzamide | Edasalonexent | N-(2-(4Z, 7Z, 10Z, 13Z, 16Z, 19Z)

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Edasalonexent (CAT-1004) is an orally bioavailable NF-κB inhibitor.

Storage

Protected from light, 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

Mechanism of action

Nuclear factor NF-kappa-B complex inhibitor

Purity

≥98%

Product Properties

• ALogP: 7.1

Names and Identifiers

• Canonical Smiles: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNC(=O)C1=CC=CC=C1O
• IUPAC Name: N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2-hydroxybenzamide
• InChIKey: JQLBBYLGWHUHRW-KUBAVDMBSA-N
• INCHI: 1S/C31H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30(35)32-26-27-33-31(36)28-23-21-22-24-29(28)34/h3-4,6-7,9-10,12-13,15-16,18-19,21-24,34H,2,5,8,11,14,17,20,25-27H2,1H3,(H,32,35)(H,33,36)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
• Isomeric SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNC(=O)C1=CC=CC=C1O
• Alternate CAS: 1204317-86-1
• PubChem CID: 44626120
• MeSH Entry Terms: CAT-1004;edasalonexent
• Molecular Weight: 490.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Salicylic acid and derivatives
            • Level7 Salicylamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Salicylic acid and derivatives
• Direct Parent: Salicylamides
• Alternative Parents: Benzamides Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids N-acyl amines Vinylogous acids Secondary carboxylic acid amides Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Salicylamide - Benzamide - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Fatty amide - Fatty acyl - N-acyl-amine - Vinylogous acid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid.
• 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)

Liver (3974 Activities)

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Associated Targets(non-human)

Faah Anandamide amidohydrolase (3907 Activities)

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Rattus norvegicus (775804 Activities)

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Brain (1 Activities)

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Plasma (328 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 120 mg/mL (244.56 mM; Need ultrasonic)
• Molecular Weight: 490.700 g/mol
• XLogP3: 7.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 18
• Exact Mass: 490.32 Da
• Monoisotopic Mass: 490.32 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 762.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 6
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 6
• Covalently-Bonded Unit Count: 1