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

CAS: 88039-46-7 Cat. No.: I288937 분자식: C₁₂H₁₃ClO₃ 분자량: 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

개요

Product Describtion:

Caspase-1 and NLRP3 inflammasome inhibitor

Specifications

동의어

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

사양 및 순도

≥98%(HPLC)

생화학 및 생리적 메커니즘

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.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

작업 유형

INHIBITOR

순수함

≥98%(HPLC)

이름과 식별자

• Pubchem Sid: 528764893
• 정식 스마일: 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
• 이성체 SMILES: CCOC(=O)C(=C)C(C1=CC=CC=C1Cl)O
• 분자량: 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
    • 분류 Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

관련 대상(인간)

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)

Explore this target

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

관련 대상(비인간)

Klebsiella pneumoniae (43867 Activities)

Explore this target

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

Staphylococcus aureus (210822 Activities)

Explore this target

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

Escherichia coli (133304 Activities)

Explore this target

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

Aspergillus niger (16508 Activities)

Explore this target

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

Corynebacterium diphtheriae (64 Activities)

Explore this target

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

Candida albicans (78123 Activities)

Explore this target

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in DMSO (supplied pre-dissolved in DMSO, 10(mg/mL))
• 분자량: 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