EB-3D - ≥98% , CAS No.1839150-63-8

CAS: 1839150-63-8 Cat. No.: E412819 Summenformel: C₃OH₃₆Br₂N₄O₂ Molekulargewicht: 644.44

QUALITÄT & REINHEIT ≥98%

Synonyms

Pyridinium,1,​1'-​[1,​2-​ethanediylbis(oxy-​4,​1-​phenylenemethylene)​]​bis[4-​(dimethylamino)​-​,bromide (1:2)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Information

EB-3D EB-3D is a potent and selective inhibitor of choline kinase α (ChoKα) with IC50 of 1 μM for ChoKα1. EB-3D induces deregulation of the AMPK-mTOR pathway and apoptosis in leukemia T-cells.

Targets

ChoKα1 (Cell-free assay) 1 μM

Spezifikationen

Synonyme

Pyridinium,1,​1'-​[1,​2-​ethanediylbis(oxy-​4,​1-​phenylenemethylene)​]​bis[4-​(dimethylamino)​-​,bromide (1:2)

Spezifikationen & Reinheit

≥98%

Biochemische und physiologische Mechanismen

EB-3D is a potent and selective inhibitor of choline kinase α (ChoKα) with IC50 of 1 μM for ChoKα1. EB-3D induces deregulation of the AMPK-mTOR pathway and apoptosis in leukemia T-cells.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

ACTIVATOR

Reinheit

≥98%

Produkteigenschaften

ALogP

1.31

hba_count

2

Rotationsfähige Bindung

11

Namen und Kennungen

Pubchem Sid

528764334

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528764334

Kanonisches Lächeln

CN(C)C1=CC=[N+](C=C1)CC2=CC=C(C=C2)OCCOC3=CC=C(C=C3)C[N+]4=CC=C(C=C4)N(C)C.[Br-].[Br-]

IUPAC Name

1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine;dibromide

InChIKey

SCXVGPSPZQBBDM-UHFFFAOYSA-L

INCHI

1S/C30H36N4O2.2BrH/c1-31(2)27-13-17-33(18-14-27)23-25-5-9-29(10-6-25)35-21-22-36-30-11-7-26(8-12-30)24-34-19-15-28(16-20-34)32(3)4;;/h5-20H,21-24H2,1-4H3;2*1H/q+2;;/p-2

Isomere SMILES

CN(C)C1=CC=[N+](C=C1)CC2=CC=C(C=C2)OCCOC3=CC=C(C=C3)C[N+]4=CC=C(C=C4)N(C)C.[Br-].[Br-]

Molekulargewicht

644.44

Reaxy-Rn

29180966

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29180966&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Dialkylarylamines Aminopyridines and derivatives Alkyl aryl ethers Pyridinium derivatives Heteroaromatic compounds Azacyclic compounds Organic bromide salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Alkyl aryl ether - Aminopyridine - Monocyclic benzene moiety - Pyridine - Pyridinium - Heteroaromatic compound - Tertiary amine - Ether - Azacycle - Organoheterocyclic compound - Organic bromide salt - Amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic salt - Organic cation - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene 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

Zugehörige Ziele (menschlich)

CHKA Tchem Choline kinase alpha (330 Activities)

Discover Target: CHKA

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility (25°C) In vitro DMSO: 50 mg/mL (77.58 mM); Water: 25 mg/mL (38.79 mM); Ethanol: 15 mg/mL (23.27 mM)
• Empfindlichkeit: moisture sensitive
• DMSO (mg/ml) Maximale Löslichkeit: 50
• DMSO (mM) Maximale Löslichkeit: 77.5867419775309
• Wasser (mg/ml) Maximale Löslichkeit: 25
• Wasser (mM) Maximale Löslichkeit: 38.7933709887654
• Molekulargewicht: 644.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 644.118 Da
• Monoisotopic Mass: 642.12 Da
• Topological Polar Surface Area: 32.700 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 534.000
• 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: 3

XLogP3