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

CAS: 88039-46-7 Cat. No.: I288937 Molecular Weight: 240.68

GRADE & PURITY ≥98%(HPLC)

Synonyms

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Product Describtion:

Caspase-1 and NLRP3 inflammasome inhibitor

Specifications

Synonyms

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

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

NLRP3 inflammasome and caspase-1 inhibitor (Ki= 9.6 μM for caspase-1). InhibitsNigericin or ATP induced pyroptosis of PMA-differentiated and LPS-primed THP-1 cells and activates the Keap1-Nrf2 pathway.

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.

Action Type

INHIBITOR

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CCOC(=O)C(=C)C(C1=CC=CC=C1Cl)O
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

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

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

THP-1 (11052 Activities)

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO (supplied pre-dissolved in DMSO, 10(mg/mL))
• Molecular Weight: 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