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

CAS: 1416133-89-5 Cat. No.: J288364 分子式: C₂₁H₂₀F₆N₂O₃ 分子量: 462.39

グレード＆純度 ≥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

Store at -20°C

Shipped In

Ice chest + Ice pads

仕様

同義語

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

仕様と純度

≥98%(HPLC)

生化学的・生理学的メカニズム

Potent and selective monoacylglycerol lipase (MAGL) inhibitor (IC50= 3.7 nM). Displays >1000-fold selectivity for MAGL over fatty acid amide hydrolase (IC50= 20.6 μM). Analog ofJZL 195.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

純度

≥98%(HPLC)

名前と識別子

パブケム・シド

528765017

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/528765017

カノニカル・スマイル

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

異性体SMILES

C1CN(CCN1CC2=CC(=CC=C2)OC3=CC=CC=C3)C(=O)OC(C(F)(F)F)C(F)(F)F

分子量

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
    • 分類 Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

関連ターゲット（人間）

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

関連ターゲット（非人間）

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solvent:DMSO, Max Conc. mg/mL: 46.24, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 46.24, Max Conc. mM: 100
• 分子量: 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