GRADE & PURITY Moligand™, 10mM in DMSO

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-5-y

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

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-5-y

Specifications & Purity

Moligand™, 10mM in DMSO

Biochemical and Physiological Mechanisms

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

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of NLRP3

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: C1=CC(=CC(=C1)C(F)(F)F)CN2C(=O)C(=CC3=CC=C(C=C3)C(=O)O)SC2=S
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

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

Associated Targets(Human)

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)

Chemical and Physical Properties

• Molecular Weight: 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