BMS-345541 - Moligand™, ≥98% , Allosteric modulator of component of inhibitor of nuclear factor kappa B kinase complex;Allosteric modulator of inhibitor of nuclear factor kappa B kinase subunit beta, CAS No.547757-23-3, Allosteric modulator of component of inhibitor of nuclear factor kappa B kinase complex;Allosteric modulator of inhibitor of nuclear factor kappa B kinase subunit beta

CAS: 547757-23-3 Cat. No.: B126876 Fórmula: C₁₄H₁₈ClN₅ Peso molecular: 291.78

GRADE & PURITY Moligand™, ≥98%

Synonyms

4-methoxyphenyl methylbromide | N1-(1,8-Dimethylimidazo[1,2-a]quinoxalin-4-yl)-1,2-ethanediamine hydrochloride | N1-{1,8-DIMETHYLIMIDAZO[1,2-A]QUINOXALIN-4-YL}ETHANE-1,2-DIAMINE HYDROCHLORIDE | BMS-345541 hydrochloride | BMS-345541, >=98% (HPLC), powder |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

BMS-345541 has been used: as an IκB kinase (IKK) complex inhibitor to study its effects on the interferon-γ (IFN-γ) production by natural killer (NK) cells as an IKK inhibitor to study its effects on the expression of eotaxin and monocyte chemoattractant protein-1 (MCP-1) mRNA in gingival fibroblasts as nuclear factor κB (NF-κB) pathway inhibitor to study its effects on tumor necrosis factor α (TNFα) production in human oral squamous carcinoma cells

Specifications

Sinónimos

4-methoxyphenyl methylbromide | N1-(1,8-Dimethylimidazo[1,2-a]quinoxalin-4-yl)-1,2-ethanediamine hydrochloride | N1-{1,8-DIMETHYLIMIDAZO[1,2-A]QUINOXALIN-4-YL}ETHANE-1,2-DIAMINE HYDROCHLORIDE | BMS-345541 hydrochloride | BMS-345541, >=98% (HPLC), powder |

Especificações e pureza

Moligand™, ≥98%

Mecanismos bioquímicos e fisiológicos

Selective allosteric inhibitor of IKK (IC50values are 0.3 and 4.0μM for IKKβand IKKαrespectively). Exhibits no effect against a panel of 15 other kinases. Attenuates LPS-induced cytokine productionin vitroand blocks NFκB dependent transcription in mice.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

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

Grau

Moligand™

Tipo de ação

ALLOSTERIC MODULATOR

Mecanismo de ação

Allosteric modulator of component of inhibitor of nuclear factor kappa B kinase complex;Allosteric modulator of inhibitor of nuclear factor kappa B kinase subunit beta

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

504765102

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504765102

Sorrisos canónicos

CC1=CC2=C(C=C1)N=C(C3=NC=C(N23)C)NCCN.Cl

IUPAC Name

N'-(1,8-dimethylimidazo[1,2-a]quinoxalin-4-yl)ethane-1,2-diamine;hydrochloride

InChIKey

MIDKPVLYXNLFGZ-UHFFFAOYSA-N

INCHI

1S/C14H17N5.ClH/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15;/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18);1H

SMILES isoméricas

CC1=CC2=C(C=C1)N=C(C3=NC=C(N23)C)NCCN.Cl

Peso molecular

291.78

Reaxy-Rn

10491541

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10491541&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoxalines
• Alternative Parents: Imidazopyrazines Aminopyrazines N-substituted imidazoles Imidolactams Benzenoids Heteroaromatic compounds Azacyclic compounds Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoxaline - Imidazopyrazine - Aminopyrazine - N-substituted imidazole - Pyrazine - Benzenoid - Imidolactam - Heteroaromatic compound - Imidazole - Azole - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Primary amine - Organonitrogen compound - Amine - Primary aliphatic amine - Hydrochloride - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine 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)

CHUK Tchem Inhibitor of nuclear factor kappa-B kinase subunit alpha (1 Activities)

Discover Target: CHUK

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

IKBKB Tchem Inhibitor of nuclear factor kappa-B kinase subunit beta (2 Activities)

Discover Target: IKBKB

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CHUK Tchem Inhibitor of nuclear factor kappa B kinase alpha subunit (3170 Activities)

Discover Target: CHUK

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

IKBKB Tchem Inhibitor of nuclear factor kappa B kinase beta subunit (5554 Activities)

Discover Target: IKBKB

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

BGC-823 (3035 Activities)

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

SGC-7901 (2773 Activities)

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

A549 (127892 Activities)

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

MIA PaCa-2 (5949 Activities)

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

HepG2 (196354 Activities)

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

MGC-803 (6426 Activities)

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

Alvos associados (não humanos)

Mus musculus (284745 Activities)

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solvent:water, Max Conc. mg/mL: 29.18, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 29.18, Max Conc. mM: 100
• Peso molecular: 291.780 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 291.125 Da
• Monoisotopic Mass: 291.125 Da
• Topological Polar Surface Area: 68.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 310.000
• 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: 2

XLogP3