Diroximel Fumarate - Moligand™, ≥98% , Kelch-like ECH-associated protein 1 inhibitor, CAS No.1577222-14-0, Kelch-like ECH-associated protein 1 inhibitor

CAS: 1577222-14-0 Cat. No.: D413446 Molecular Weight: 255.22

GRADE & PURITY Moligand™, ≥98%

Synonyms

DIROXIMEL FUMARATE [WHO-DD] | rac-N(4)-(2,6-dimethoxy-4-methyl-5-(3-(trifluoromethyl)phenoxy)quinolin-8-yl)pentane-1,4-diamine | DIROXIMEL FUMARATE [USAN] | 2-(2,5-DIOXOPYRROLIDIN-1-YL)ETHYL METHYL (2E)-BUT-2-ENEDIOATE | 1-(2-(2,5-Dioxopyrrolidin-1-yl)eth

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Diroximel Fumarate (ALKS-8700) is a prodrug of monomethyl fumarate in a controlled-release formulation that rapidly and efficiently converts to MMF in the body.

Specifications

Synonyms

DIROXIMEL FUMARATE [WHO-DD] | rac-N(4)-(2, 6-dimethoxy-4-methyl-5-(3-(trifluoromethyl)phenoxy)quinolin-8-yl)pentane-1, 4-diamine | DIROXIMEL FUMARATE [USAN] | 2-(2, 5-DIOXOPYRROLIDIN-1-YL)ETHYL METHYL (2E)-BUT-2-ENEDIOATE | 1-(2-(2, 5-Dioxopyrrolidin-1-yl)eth

Specifications & Purity

Moligand™, ≥98%

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.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Kelch-like ECH-associated protein 1 inhibitor

Purity

≥98%

Product Properties

• ALogP: -0.278
• hba_count: 6
• Rotatable Bond: 7

Names and Identifiers

• Pubchem Sid: 504772319
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772319
• Canonical Smiles: COC(=O)C=CC(=O)OCCN1C(=O)CCC1=O
• IUPAC Name: 4-O-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
• InChIKey: YIMYDTCOUQIDMT-SNAWJCMRSA-N
• INCHI: 1S/C11H13NO6/c1-17-10(15)4-5-11(16)18-7-6-12-8(13)2-3-9(12)14/h4-5H,2-3,6-7H2,1H3/b5-4+
• Isomeric SMILES: COC(=O)/C=C/C(=O)OCCN1C(=O)CCC1=O
• Molecular Weight: 255.22
• Reaxy-Rn: 44173447
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=44173447&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Pyrrolidine-2-ones N-substituted carboxylic acid imides N-alkylpyrrolidines Dicarboxylic acids and derivatives Methyl esters Enoate esters Dicarboximides Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Fatty acid ester - Dicarboxylic acid or derivatives - Carboxylic acid imide, n-substituted - Pyrrolidone - 2-pyrrolidone - N-alkylpyrrolidine - Carboxylic acid imide - Dicarboximide - Pyrrolidine - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Lactam - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty 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(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

• DMSO(mg / mL) Max Solubility: 51
• DMSO(mM) Max Solubility: 199.82759971789
• Water(mg / mL) Max Solubility: -1
• Molecular Weight: 255.220 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 255.074 Da
• Monoisotopic Mass: 255.074 Da
• Topological Polar Surface Area: 90.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 384.000
• 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