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 Molecular Weight: 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

Overview

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

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 |

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

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.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

ALLOSTERIC MODULATOR

Mechanism of action

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504765102
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765102
• Canonical Smiles: 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
• Isomeric SMILES: CC1=CC2=C(C=C1)N=C(C3=NC=C(N23)C)NCCN.Cl
• Molecular Weight: 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
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 29.18, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 29.18, Max Conc. mM: 100
• Molecular Weight: 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

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