Irreversible NLRP3 inhibitor (exhibits 52% inhibition of NLRP3 ATPase at 100 μM). Inhibits IL-1β release, caspase activation and pyroptosis in THP-1 cells. Reduces inflammation in a rat colitis model. Exhibits low cytotoxicity.

보관 조건

Store at -80°C

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작업 유형

INHIBITOR

이름과 식별자

Pubchem Sid	528764892
정식 스마일	CCOC(=O)C(=C)CC1=CC=CC=C1Cl
IUPAC Name	ethyl 2-[(2-chlorophenyl)methyl]prop-2-enoate
InChIKey	VTAOWWAFBSFWSG-UHFFFAOYSA-N
INCHI	1S/C12H13ClO2/c1-3-15-12(14)9(2)8-10-6-4-5-7-11(10)13/h4-7H,2-3,8H2,1H3
이성체 SMILES	CCOC(=O)C(=C)CC1=CC=CC=C1Cl
분자량	224.68
Reaxy-Rn	14461718
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14461718&ln=

Documentation

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Advanced Data

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 Aryl chlorides Enoate esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Chlorobenzene - Fatty acid ester - Aryl chloride - Aryl halide - Fatty acyl - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organochloride - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organohalogen 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
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

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분자량	224.680 g/mol
XLogP3	3.600
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	224.06 Da
Monoisotopic Mass	224.06 Da
Topological Polar Surface Area	26.300 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	238.000
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

INF 39 - 10mM in DMSO , CAS No.866028-26-4

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