CY 09 - Moligand™, ≥98%(HPLC) , Inhibitor of NLRP3, CAS No.1073612-91-5, Inhibitor of NLRP3

CAS: 1073612-91-5 Cat. No.: C288007 分子式: C₁₉H₁₂F₃NO₃S₂ 分子量: 423.43

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

4-[[4-Oxo-2-thioxo-3-[[3-(trifluoromethyl)phenyl]methyl]-5-thiazolidinylidene]methyl]benzoic acid | 4-4-Oxo-2-thioxo-3-3-(trifluoromethyl)phenylmethyl-5-thiazolidinylidenemethylbenzoic acid | (E)-4-((4-oxo-2-thioxo-3-(3-(trifluoromethyl)benzyl)thiazolidin

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

同義語

4-[[4-Oxo-2-thioxo-3-[[3-(trifluoromethyl)phenyl]methyl]-5-thiazolidinylidene]methyl]benzoic acid | 4-4-Oxo-2-thioxo-3-3-(trifluoromethyl)phenylmethyl-5-thiazolidinylidenemethylbenzoic acid | (E)-4-((4-oxo-2-thioxo-3-(3-(trifluoromethyl)benzyl)thiazolidin

仕様と純度

Moligand™, ≥98%(HPLC)

生化学的・生理学的メカニズム

NLRP3 inhibitor (Kd= 500 nM); directly binds to ATP-binding motif of NLRP3 NACHT domain. Blocks NLRP3 inflammasome assembly and activation. Displays therapeutic effects on mouse models of cryopyrin-associated autoinflammatory syndrome (CAPS) and type 2 di

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Inhibitor of NLRP3

純度

≥98%(HPLC)

名前と識別子

パブケム・シド

504772368

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504772368

カノニカル・スマイル

C1=CC(=CC(=C1)C(F)(F)F)CN2C(=O)C(=CC3=CC=C(C=C3)C(=O)O)SC2=S

IUPAC Name

4-[[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

InChIKey

DJTINRHPPGAPLD-UHFFFAOYSA-N

INCHI

1S/C19H12F3NO3S2/c20-19(21,22)14-3-1-2-12(8-14)10-23-16(24)15(28-18(23)27)9-11-4-6-13(7-5-11)17(25)26/h1-9H,10H2,(H,25,26)

異性体SMILES

C1=CC(=CC(=C1)C(F)(F)F)CN2C(=O)C(=CC3=CC=C(C=C3)C(=O)O)SC2=S

分子量

423.43

Reaxy-Rn

18903934

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18903934&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Benzoic acids Benzoyl derivatives Thiazolidinethiones Cyclic dithiocarbamic acid esters Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzoic acid - Benzoic acid or derivatives - Benzoyl - Thiazolidinethione - Cyclic dithiocarbamic acid ester - Dithiocarbamic acid ester - Thiazolidine - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

関連ターゲット（人間）

NLRP3 Tchem NACHT, LRR and PYD domains-containing protein 3 (1 Activities)

Discover Target: NLRP3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

化学的性質と物理的性質

• 溶解度: Solvent:DMSO, Max Conc. mg/mL: 8.47, Max Conc. mM: 20 with gentle warming
• 分子量: 423.400 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 423.021 Da
• Monoisotopic Mass: 423.021 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 672.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1