MRK 560 - Moligand™, ≥99%(HPLC) , CAS No.677772-84-8

CAS: 677772-84-8 Cat. No.: M287545 Molecular Weight: 517.92 EC Number: 112-628-3

GRADE & PURITY Moligand™, ≥99%(HPLC)

Synonyms

N-[cis-4-[(4-Chlorophenyl)sulfonyl]-4-(2,5-difluorophenyl)cyclohexyl]-1,1,1-trifluoromethanesulfonamide | N-((1s,4s)-4-((4-chlorophenyl)sulfonyl)-4-(2,5-difluorophenyl)cyclohexyl)-1,1,1-trifluoromethanesulfonamide | MRK-56

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

N-[cis-4-[(4-Chlorophenyl)sulfonyl]-4-(2, 5-difluorophenyl)cyclohexyl]-1, 1, 1-trifluoromethanesulfonamide | N-((1s, 4s)-4-((4-chlorophenyl)sulfonyl)-4-(2, 5-difluorophenyl)cyclohexyl)-1, 1, 1-trifluoromethanesulfonamide | MRK-56

Specifications & Purity

Moligand™, ≥99%(HPLC)

Biochemical and Physiological Mechanisms

γ-secretase inhibitor; inhibits proteolytic cleavage of amyloid precursor protein (APP) over the Notch pathway. Reduces levels of Aβin the brain (inhibits Aβ40 and Aβ42 in SH-SY5Y neuroblastoma cells with an IC50of 0.65 nM); attenuates plaque deposition.

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.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥99%(HPLC)

Names and Identifiers

• Pubchem Sid: 488197599
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197599
• Canonical Smiles: C1CC(CCC1NS(=O)(=O)C(F)(F)F)(C2=C(C=CC(=C2)F)F)S(=O)(=O)C3=CC=C(C=C3)Cl
• IUPAC Name: N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-1,1,1-trifluoromethanesulfonamide
• InChIKey: WDZVWDXOIGQJIO-UHFFFAOYSA-N
• INCHI: 1S/C19H17ClF5NO4S2/c20-12-1-4-15(5-2-12)31(27,28)18(16-11-13(21)3-6-17(16)22)9-7-14(8-10-18)26-32(29,30)19(23,24)25/h1-6,11,14,26H,7-10H2
• Isomeric SMILES: C1CC(CCC1NS(=O)(=O)C(F)(F)F)(C2=C(C=CC(=C2)F)F)S(=O)(=O)C3=CC=C(C=C3)Cl
• Molecular Weight: 517.92
• Reaxy-Rn: 19396565
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19396565&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonyl compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonyl compounds
• Alternative Parents: Fluorobenzenes Chlorobenzenes Organosulfonamides Organic sulfonamides Aryl fluorides Aryl chlorides Sulfones Aminosulfonyl compounds Trihalomethanes Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl group - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Organic sulfonic acid amide - Organosulfonic acid amide - Sulfone - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Organosulfonic acid or derivatives - Sulfonyl - Trihalomethane - Organosulfur compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Hydrocarbon derivative - Halomethane - Organic oxide - Alkyl fluoride - Alkyl halide - Organic nitrogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
• 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

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 51.79, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 25.9, Max Conc. mM: 50
• Molecular Weight: 517.900 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 517.021 Da
• Monoisotopic Mass: 517.021 Da
• Topological Polar Surface Area: 97.100 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 856.000
• 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