EB-3D - 10mM in DMSO , CAS No.1839150-63-8

CAS: 1839150-63-8 Cat. No.: E422256 Fórmula: C₃OH₃₆Br₂N₄O₂ Peso molecular: 644.44

GRAU & PUREZA 10mM in DMSO

Synonyms

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

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

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

Especificações

Sinónimos

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

Especificações e pureza

10mM in DMSO

Mecanismos bioquímicos e fisiológicos

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.

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Propriedades do produto

ALogP

1.31

hba_count

2

Ligação rotativa

11

Nomes e identificadores

Pubchem Sid

528764333

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528764333

Sorrisos canónicos

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

SMILES isoméricas

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 molecular

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
• Descrição: 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

Alvos associados (humanos)

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

Mecanismos de ação

Propriedades químicas e físicas

• DMSO (mg/mL) Solubilidade máxima: 50
• DMSO (mM) Solubilidade máxima: 77.5867419775309
• Água (mg/mL) Solubilidade máxima: 25
• Água (mM) Solubilidade máxima: 38.7933709887654
• Peso molecular: 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