AGI 1067 - ≥99% , Antioxidant, anti-inflammatory, antiplatelet, CAS No.216167-82-7, Antioxidant, anti-inflammatory, antiplatelet

CAS: 216167-82-7 Cat. No.: A413445 Molecular Weight: 616.91

GRADE & PURITY ≥99%

Synonyms

EX-A5058 | Succinobucol (USAN) | BS-16625 | EN300-82277 | Probucol Monosuccinate | BDBM50117525 | Q27095589 | SUCCINOBUCOL [USAN] | SuccinobucolAGI 1067) | 4-(2,6-di-tert-butyl-4-((2-((3,5-di-tert-butyl-4-hydroxyphenyl)thio)propan-2-yl)thio)phenoxy)-4-oxo

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

AGI-1067 is a novel, phenolic, intra- and extracellular antioxidant that inhibits the expression of a number of proinflammatory genes involved in atherosclerosis.

Specifications

Synonyms

EX-A5058 | Succinobucol (USAN) | BS-16625 | EN300-82277 | Probucol Monosuccinate | BDBM50117525 | Q27095589 | SUCCINOBUCOL [USAN] | SuccinobucolAGI 1067) | 4-(2, 6-di-tert-butyl-4-((2-((3, 5-di-tert-butyl-4-hydroxyphenyl)thio)propan-2-yl)thio)phenoxy)-4-oxo

Specifications & Purity

≥99%

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.

Mechanism of action

Antioxidant, anti-inflammatory, antiplatelet

Purity

≥99%

Product Properties

• pKa: pKₐ: 4.27 (Predicted)
• ALogP: 10.9

Names and Identifiers

• Pubchem Sid: 504757864
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757864
• Canonical Smiles: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)OC(=O)CCC(=O)O)C(C)(C)C
• IUPAC Name: 4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid
• InChIKey: RKSMVPNZHBRNNS-UHFFFAOYSA-N
• INCHI: 1S/C35H52O5S2/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)41-35(13,14)42-22-19-25(33(7,8)9)30(26(20-22)34(10,11)12)40-28(38)16-15-27(36)37/h17-20,39H,15-16H2,1-14H3,(H,36,37)
• Isomeric SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)OC(=O)CCC(=O)O)C(C)(C)C
• Molecular Weight: 616.91
• Reaxy-Rn: 9239522
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9239522&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Phenylpropanes Thiophenol ethers Phenoxy compounds Phenols Fatty acid esters Dithioketals Alkylarylthioethers Dicarboxylic acids and derivatives Carboxylic acid esters Sulfenyl compounds Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenol ester - Phenylpropane - Phenoxy compound - Aryl thioether - Thiophenol ether - Dithioketal - Fatty acid ester - Phenol - Alkylarylthioether - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Fatty acyl - Thioacetal - Carboxylic acid ester - Thioether - Carboxylic acid - Sulfenyl compound - Carboxylic acid derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester 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(Human)

VCAM1 Tchem Vascular cell adhesion protein 1 (212 Activities)

Discover Target: VCAM1

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

HASMC (163 Activities)

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Associated Targets(non-human)

Oryctolagus cuniculus (11301 Activities)

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Mus musculus (284745 Activities)

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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

SARS-CoV-2 (38078 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water;100 mg/mL(162.10 mM) in DMSO;50 mg/mL(81.05 mM) in ethanol
• Refractive Index: n20D1.57 (Predicted)
• Boil Point(°C): 659.5° C at 760 mmHg (Predicted)
• Melt Point(°C): 139-142° C
• Molecular Weight: 616.900 g/mol
• XLogP3: 10.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 13
• Exact Mass: 616.326 Da
• Monoisotopic Mass: 616.326 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 870.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1