AGI 1067 - 10mM in DMSO , Antioxidant, anti-inflammatory, antiplatelet, CAS No.216167-82-7, Antioxidant, anti-inflammatory, antiplatelet

CAS: 216167-82-7 Cat. No.: A422601 Fórmula: C₃₅H₅₂O₅S₂ Peso molecular: 616.91

GRADE & PURITY 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

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

Sinónimos

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

Especificações e pureza

10mM in DMSO

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Mecanismo de ação

Antioxidant, anti-inflammatory, antiplatelet

Propriedades do produto

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

Nomes e identificadores

• Pubchem Sid: 528763055
• Sorrisos canónicos: 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)
• SMILES isoméricas: 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
• Peso molecular: 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
    • Classe Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrição: 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

Alvos associados (humanos)

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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Alvos associados (não humanos)

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

Mecanismos de ação

Propriedades químicas e físicas

• Índice de refração: n20D1.57 (Predicted)
• Ponto de ebulição (°C): 659.5° C at 760 mmHg (Predicted)
• Ponto de fusão (°C): 139-142° C
• Peso molecular: 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