GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

A936206 | 3-methanesulfonylpropanenitrile | HY-17629 | Tox21_301069 | AKOS010140086 | 3-(methanesulfonyl)propanenitrile | Dapansutrile (USAN/INN) | BDBM50505850 | 3-(methylsulfonyl)propanenitrile | Dapansutrile [INN] | s8907 | 3-methylsulphonyl-propionitr

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

A936206 | 3-methanesulfonylpropanenitrile | HY-17629 | Tox21_301069 | AKOS010140086 | 3-(methanesulfonyl)propanenitrile | Dapansutrile (USAN/INN) | BDBM50505850 | 3-(methylsulfonyl)propanenitrile | Dapansutrile [INN] | s8907 | 3-methylsulphonyl-propionitr

Specifications & Purity

Moligand™, 10mM in DMSO

Biochemical and Physiological Mechanisms

NLRP3 inflammasome inhibitor that disrupts inflammasome formation. Reduces LPS/ATP-induced IL-1β secretion in human and mouse macrophagesin vitro, without affecting TNFα levels. Reduces LPS-induced inflammationin vivo. Also reduces joint swelling and mark

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

NACHT, LRR and PYD domains-containing protein 3 inhibitor

Product Properties

• ALogP: -0.7

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)CCC#N
• IUPAC Name: 3-methylsulfonylpropanenitrile
• InChIKey: LQFRYKBDZNPJSW-UHFFFAOYSA-N
• INCHI: 1S/C4H7NO2S/c1-8(6,7)4-2-3-5/h2,4H2,1H3
• Isomeric SMILES: CS(=O)(=O)CCC#N
• Molecular Weight: 133.17
• Reaxy-Rn: 1751247
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1751247&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Sulfonyls
      • Subclass Sulfones

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Sulfonyls
• Subclass: Sulfones
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfones
• Alternative Parents: Nitriles Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Sulfone - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Cyanide - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfones. These are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms.
• 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 (0 Activities)

Discover Target: NLRP3

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

Homo sapiens (32628 Activities)

Explore this target

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

NLRP3 Tchem NACHT, LRR and PYD domains-containing protein 3 (908 Activities)

Discover Target: NLRP3

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 75 °C
• Molecular Weight: 133.170 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 133.02 Da
• Monoisotopic Mass: 133.02 Da
• Topological Polar Surface Area: 66.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 190.000
• 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