JW 642 - ≥98%(HPLC) , CAS No.1416133-89-5

CAS: 1416133-89-5 Cat. No.: J288364 Peso molecular: 462.39

GRADE & PURITY ≥98%(HPLC)

Synonyms

4-[(3-Phenoxyphenyl)methyl]-1-piperazinecarboxylic acid 2,2,2-trifluoro-1-(trifluoromethyl)ethyl ester | BDBM179950 | AS-82389 | JW642 | JW-642 | SCHEMBL15100992 | NCGC00379230-01 | AKOS024458410 | 1416133-89-5 | JW 642 | 1,1,1,3,3,3-hexafluoropropan-2-yl

Storage

Conservar a -20°C

Shipped In

Hielera + almohadillas de hielo

Specifications

Sinónimos

4-[(3-Phenoxyphenyl)methyl]-1-piperazinecarboxylic acid 2, 2, 2-trifluoro-1-(trifluoromethyl)ethyl ester | BDBM179950 | AS-82389 | JW642 | JW-642 | SCHEMBL15100992 | NCGC00379230-01 | AKOS024458410 | 1416133-89-5 | JW 642 | 1, 1, 1, 3, 3, 3-hexafluoropropan-2-yl

Especificaciones y pureza

≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Inhibidor potente y selectivo de la monoacilglicerol lipasa (MAGL) (IC50= 3, 7 nM). Presenta una selectividad >1000 veces mayor para la MAGL que para la amida hidrolasa de ácidos grasos (IC50= 20, 6 μM). Análogo delJZL 195.

Condiciones de almacenamiento de almacenamiento

Conservar a -20°C

Enviado en

Hielera + almohadillas de hielo

Tipo de acción

INHIBITOR

Pureza

≥98%(HPLC)

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1CC2=CC(=CC=C2)OC3=CC=CC=C3)C(=O)OC(C(F)(F)F)C(F)(F)F
• IUPAC Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate
• InChIKey: AVSCNEOUWSVZEY-UHFFFAOYSA-N
• INCHI: 1S/C21H20F6N2O3/c22-20(23,24)18(21(25,26)27)32-19(30)29-11-9-28(10-12-29)14-15-5-4-8-17(13-15)31-16-6-2-1-3-7-16/h1-8,13,18H,9-12,14H2
• Isómeros SMILES: C1CN(CCN1CC2=CC(=CC=C2)OC3=CC=CC=C3)C(=O)OC(C(F)(F)F)C(F)(F)F
• Peso molecular: 462.39
• Reaxy-Rn: 22918741
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22918741&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Piperazine carboxylic acids Benzylamines Phenylmethylamines Phenoxy compounds Phenol ethers Aralkylamines N-alkylpiperazines Carbamate esters Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organofluorides Carbonyl compounds Alkyl fluorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Piperazine-1-carboxylic acid - Benzylamine - Phenoxy compound - Phenol ether - Phenylmethylamine - N-alkylpiperazine - Aralkylamine - Piperazine - 1,4-diazinane - Carbamic acid ester - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Ether - Alkyl halide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Amine - Alkyl fluoride - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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

Objetivos asociados (humanos)

MGLL Tchem Monoglyceride lipase (3 Activities)

Discover Target: MGLL

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

MGLL Tchem Monoglyceride lipase (1909 Activities)

Discover Target: MGLL

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

Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Faah Anandamide amidohydrolase (3907 Activities)

Discover Target: Faah

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 46.24, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 46.24, Max Conc. mM: 100
• Peso molecular: 462.400 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 462.138 Da
• Monoisotopic Mass: 462.138 Da
• Topological Polar Surface Area: 42.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 587.000
• 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