INF 4E - ≥98%(HPLC) , CAS No.88039-46-7

CAS: 88039-46-7 Cat. No.: I288937 Summenformel: C₁₂H₁₃ClO₃ Molekulargewicht: 240.68

GRADE & PURITY ≥98%(HPLC)

Synonyms

Ethyl 2[(2-chlorphenyl)(hydroxy)methyl]acrylat | INF4E | INF 4E | INF-4E | NLRP3IN9 | NLRP3 IN 9 | NLRP3-IN-9

Storage

Lagerung bei -20°C

Shipped In

Eistruhe + Eispads

Übersicht

Produkt-Beschreibung:

Caspase-1- und NLRP3-Inflammasom-Inhibitor

Specifications

Synonyme

Ethyl 2[(2-chlorphenyl)(hydroxy)methyl]acrylat | INF4E | INF 4E | INF-4E | NLRP3IN9 | NLRP3 IN 9 | NLRP3-IN-9

Spezifikationen & Reinheit

≥98%(HPLC)

Biochemische und physiologische Mechanismen

NLRP3-Inflammasom- und Caspase-1-Inhibitor (Ki= 9,6 μM für Caspase-1). Hemmt die durch Nigericin oder ATP induzierte Pyroptose von PMA-differenzierten und LPS-primierten THP-1-Zellen und aktiviert den Keap1-Nrf2-Signalweg.

Storage

Lagerung bei -20°C

Verschickt in

Eistruhe + Eispads

Aktionsart

INHIBITOR

Reinheit

≥98%(HPLC)

Namen und Kennungen

• Pubchem Sid: 528764893
• Kanonisches Lächeln: CCOC(=O)C(=C)C(C1=CC=CC=C1Cl)O
• IUPAC Name: ethyl 2-[(2-chlorophenyl)-hydroxymethyl]prop-2-enoate
• InChIKey: BSRPDXCMAOIUOO-UHFFFAOYSA-N
• INCHI: 1S/C12H13ClO3/c1-3-16-12(15)8(2)11(14)9-6-4-5-7-10(9)13/h4-7,11,14H,2-3H2,1H3
• Isomere SMILES: CCOC(=O)C(=C)C(C1=CC=CC=C1Cl)O
• Molekulargewicht: 240.68
• Reaxy-Rn: 5022765
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5022765&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Fatty acid esters Beta hydroxy acids and derivatives Aryl chlorides Enoate esters Secondary alcohols Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Beta-hydroxy acid - Chlorobenzene - Fatty acid ester - Aryl chloride - Aryl halide - Fatty acyl - Hydroxy acid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Secondary alcohol - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alcohol - Organohalogen compound - Organochloride - Organooxygen compound - Aromatic alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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

Zugehörige Ziele (menschlich)

ALB Tchem Serum albumin (2651 Activities)

Discover Target: ALB

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

CASP1 Tchem Caspase-1 (6235 Activities)

Discover Target: CASP1

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THP-1 (11052 Activities)

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Zugehörige Ziele (nicht menschlich)

Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Aspergillus niger (16508 Activities)

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Corynebacterium diphtheriae (64 Activities)

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Candida albicans (78123 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in DMSO (supplied pre-dissolved in DMSO, 10(mg/mL))
• Molekulargewicht: 240.680 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 240.055 Da
• Monoisotopic Mass: 240.055 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 265.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1