EB-3D - ≥98% , CAS No.1839150-63-8

CAS: 1839150-63-8 Cat. No.: E412819 Formula: C₃OH₃₆Br₂N₄O₂ Peso molecolare: 644.44

GRADE & PURITY ≥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

Panoramica

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

Specifications

Sinonimi

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

Specifiche e purezza

≥98%

Meccanismi biochimici e fisiologici

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.

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Tipo di azione

ACTIVATOR

Purezza

≥98%

Proprietà del prodotto

• ALogP: 1.31
• hba_count: 2
• Legame rotabile: 11

Nomi e identificatori

• Pubchem Sid: 528764334
• Sorrisi canonici: 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
• Isomeri 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-]
• Peso molecolare: 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
    • Classe Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrizione: 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

Obiettivi associati (umani)

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: 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)
• Sensibilità: moisture sensitive
• DMSO (mg/mL) Solubilità massima: 50
• DMSO (mM) Solubilità massima: 77.5867419775309
• Acqua (mg/mL) Solubilità massima: 25
• Acqua (mM) Solubilità massima: 38.7933709887654
• Peso molecolare: 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