YE 120 - ≥98%(HPLC) , CAS No.383124-82-1

CAS: 383124-82-1 Cat. No.: Y288874 Molecular Weight: 330.17 PubChem CID: 12138435

GRADE & PURITY ≥98%(HPLC)

Synonyms

2-[3-Cyano-5-(3,4-dichloro-phenyl)-4,5-dimethyl-5H-furan-2-ylidene]-malononitrile | 2-[3-cyano-5-(3,4-dichlorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

2-[3-Cyano-5-(3, 4-dichloro-phenyl)-4, 5-dimethyl-5H-furan-2-ylidene]-malononitrile | 2-[3-cyano-5-(3, 4-dichlorophenyl)-4, 5-dimethylfuran-2-ylidene]propanedinitrile

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

GPR35 agonist (EC50= 32 nM in DMR assays). Also displays partial agonist activity in a β-arrestin translocation assay (EC50= 10.2μM).

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

AGONIST

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CC1=C(C(=C(C#N)C#N)OC1(C)C2=CC(=C(C=C2)Cl)Cl)C#N
• IUPAC Name: 2-[3-cyano-5-(3,4-dichlorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile
• InChIKey: RSWZFAPYKOARNG-UHFFFAOYSA-N
• INCHI: 1S/C16H9Cl2N3O/c1-9-12(8-21)15(10(6-19)7-20)22-16(9,2)11-3-4-13(17)14(18)5-11/h3-5H,1-2H3
• Isomeric SMILES: CC1=C(C(=C(C#N)C#N)OC1(C)C2=CC(=C(C=C2)Cl)Cl)C#N
• PubChem CID: 12138435
• Molecular Weight: 330.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic monoterpenoids
• Alternative Parents: Monocyclic monoterpenoids Dichlorobenzenes Aryl chlorides Dihydrofurans Oxacyclic compounds Nitriles Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic monoterpenoid - Monocyclic monoterpenoid - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Dihydrofuran - Nitrile - Carbonitrile - Oxacycle - Organoheterocyclic compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
• 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)

GPR35 Tchem G-protein coupled receptor 35 (3 Activities)

Discover Target: GPR35

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

HT-29 (80576 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 33.02, Max Conc. mM: 100
• Molecular Weight: 330.200 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 329.012 Da
• Monoisotopic Mass: 329.012 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 693.000
• 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