EPI-743 - Moligand™,≥98% , Quinone reductase 1) modulator, CAS No.1213269-98-7, Quinone reductase 1) modulator

CAS: 1213269-98-7 Cat. No.: E646581 Molecular Weight: 440.66 PubChem CID: 46184405

GRADE & PURITY Moligand™, ≥98%

Synonyms

C.I. Acid Orange 20, free acid | Q27265220 | A937320 | UNII-6O85FK9I0X | 2-[(3R,6E,10E)-3-Hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-yl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione | Decamine (pharmaceutical) | Vatiquinone (JAN/USAN) | 2-((R,6

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Vatiquinone, also known as EPI 743, is a bioavailable para-benzoquinone being developed for inherited mitochondrial diseases. The mechanism of action of EPI-743 involves augmenting the synthesis of glutathione, optimizing metabolic control, enhancing the expression of genetic elements critical for cellular management of oxidative stress, and acting at the mitochondria to regulate electron transport.

Specifications

Synonyms

C.I. Acid Orange 20, free acid | Q27265220 | A937320 | UNII-6O85FK9I0X | 2-[(3R, 6E, 10E)-3-Hydroxy-3, 7, 11, 15-tetramethylhexadeca-6, 10, 14-trien-1-yl]-3, 5, 6-trimethylcyclohexa-2, 5-diene-1, 4-dione | Decamine (pharmaceutical) | Vatiquinone (JAN/USAN) | 2-((R, 6

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

EPI-743 (Vatiquinone; α-Tocotrienol quinone; PTC-743; NCT04378075) is a potent cellular oxidative stress protectant, inhibits ferroptosis in cells, which could be used for the study for mitochondrial diseases. EPI-743 is a synthetic analog of vitamin E wi

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

MODULATOR

Mechanism of action

Quinone reductase 1) modulator

Purity

≥98%

Product Properties

• ALogP: 7.4

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)C(=C(C1=O)C)CCC(C)(CCC=C(C)CCC=C(C)CCC=C(C)C)O)C
• IUPAC Name: 2-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
• InChIKey: LNOVHERIIMJMDG-XZXLULOTSA-N
• INCHI: 1S/C29H44O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h12,14,16,32H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1
• Isomeric SMILES: CC1=C(C(=O)C(=C(C1=O)C)CC[C@@](C)(CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)C
• Alternate CAS: 1213269-98-7
• PubChem CID: 46184405
• MeSH Entry Terms: alpha-tocotrienol quinone;EPI-743
• Molecular Weight: 440.66

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Diterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Diterpenoids
• Alternative Parents: Prenylquinones P-benzoquinones Tertiary alcohols Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Diterpenoid - Prenylbenzoquinone - Quinone - P-benzoquinone - Tertiary alcohol - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Alcohol - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
• 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)

Salmonella typhimurium (15756 Activities)

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Canis familiaris (36305 Activities)

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Rattus norvegicus (775804 Activities)

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CHO (4503 Activities)

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Brain (1 Activities)

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Plasma (328 Activities)

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Serum (58 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (226.93 mM; Need ultrasonic)
• Molecular Weight: 440.700 g/mol
• XLogP3: 7.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 12
• Exact Mass: 440.329 Da
• Monoisotopic Mass: 440.329 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 857.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1