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 Formule: C₁₄H₁₈ClN₅ Poids moléculaire: 291.78

GRADE & PURITY Moligand™, ≥98%

Synonyms

n1-(1,8-Diméthylimidazo[1,2-a]quinoxalin-4-yl)-1,2-éthanediamine hydrochloride | N1-{1,8-DIMETHYLIMIDAZO[1,2-A]QUINOXALIN-4-YL}ETHANE-1,2-DIAMINE HYDROCHLORIDE | BMS-345541 chlorhydrate | BMS-345541, >=98% (HPLC), poudre | BMS-345541, >=98% (HPLC), poudre

Storage

Conserver à -20°C

Shipped In

Glacière + blocs de glace

Vue d’ensemble

Le BMS-345541 a été utilisé : comme inhibiteur du complexe IκB kinase (IKK) pour étudier ses effets sur la production d'interféron-γ (IFN-γ) par les cellules tueuses naturelles (NK) comme inhibiteur de l'IKK pour étudier ses effets sur l'expression de l'éotaxine et de l'ARNm de la protéine chimioattractante monocytaire-1 (MCP-1) dans les fibroblastes gingivaux en tant qu'inhibiteur de la voie du facteur nucléaire κB (NF-κB) pour étudier ses effets sur la production du facteur de nécrose tumorale α (TNFα) dans les cellules de carcinome squameux buccal humain

Specifications

Synonymes

n1-(1,8-Diméthylimidazo[1,2-a]quinoxalin-4-yl)-1,2-éthanediamine hydrochloride | N1-{1,8-DIMETHYLIMIDAZO[1,2-A]QUINOXALIN-4-YL}ETHANE-1,2-DIAMINE HYDROCHLORIDE | BMS-345541 chlorhydrate | BMS-345541, >=98% (HPLC), poudre | BMS-345541, >=98% (HPLC), poudre

Spécifications et pureté

Moligand™, ≥98%

Mécanismes biochimiques et physiologiques

Inhibiteur allostérique sélectif de IKK (valeurs IC50 de 0,3 et 4,0μM pour IKKβet IKKαrespectivement). Ne présente aucun effet contre un panel de 15 autres kinases. Atténue la production de cytokines induite par le LPS in vitro et bloque la transcription

Conditions de stockage de stockage

Conserver à -20°C

Expédié en

Glacière + blocs de glace

Grade

Moligand™

Type d'action

ALLOSTERIC MODULATOR

Mécanisme d'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

Pureté

≥98%

Noms et identifiants

Pubchem Sid

504765102

Pubchem Sid Url

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

Sourires canoniques

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

Isomères SMILES

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

Poids moléculaire

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
• 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

Cibles associées (humaines)

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)

Explore this target

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

SGC-7901 (2773 Activities)

Explore this target

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

A549 (127892 Activities)

Explore this target

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

MIA PaCa-2 (5949 Activities)

Explore this target

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

HepG2 (196354 Activities)

Explore this target

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

MGC-803 (6426 Activities)

Explore this target

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

Cibles associées (non humaines)

Mus musculus (284745 Activities)

Explore this target

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solvent:water, Max Conc. mg/mL: 29.18, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 29.18, Max Conc. mM: 100
• Poids moléculaire: 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