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

CAS: 1416133-89-5 Cat. No.: J288364 분자식: C₂₁H₂₀F₆N₂O₃ 분자량: 462.39

등급 & 순도 ≥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

사양

동의어

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

사양 및 순도

≥98%(HPLC)

생화학 및 생리적 메커니즘

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.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥98%(HPLC)

이름과 식별자

Pubchem Sid

528765017

Pubchem Sid Url

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

정식 스마일

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

이성체 SMILES

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

분자량

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
    • 분류 Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

관련 대상(인간)

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

관련 대상(비인간)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 46.24, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 46.24, Max Conc. mM: 100
• 분자량: 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