9-ING-41 - Moligand™, ≥98% , Glycogen synthase kinase-3 beta inhibitor, CAS No.1034895-42-5, Glycogen synthase kinase-3 beta inhibitor

CAS: 1034895-42-5 Cat. No.: I414423 Fórmula: C₂₂H₁₃FN₂O₅ Peso molecular: 404.35

GRADE & PURITY Moligand™, ≥98%

Synonyms

3-(5-FLUORO-1-BENZOFURAN-3-YL)-4-(5-METHYL-5H- (1,3)DIOXOLO(4,5-F)INDOL-7-YL)-1H-PYRROLE-2,5-DIONE | WHO 11553 | 2-(hydroxymethyl)-isoindole-1,3-dione | ND1SOF0DLU | EX-A4074 | 3-(5-Fluoro-benzofuran-3-yl)-4-(5-methyl-5H-(1,3)dioxolo(4,5-F)indol-7-yl)-pyr

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

9-ing-41 9-ING-41 is a potent inhibitor of glycogen synthase kinase-3 (GSK-3) with antitumor activity. 9-ING-41 induces apoptosis and cell cycle arrest at prophase by targeting centrosomes and microtubule-bound GSK3β.

Targets

GSK-3

In vitro

9-ING-41, a clinically relevant small molecule GSK-3β inhibitor with broad spectrum pre-clinical antitumor activity, suppresses the growth of neuroblastoma cells. 9-ING-41 induces apoptosis and cell cycle arrest at prophase by targeting centrosomes and microtubule-bound GSK3β.

In vivo

9-ING-41 has single-agent antitumor activity in a mouse model of MCL. Mouse xenograft studies shows that the combination of clinically relevant doses of CPT-11 and 9-ING-41 lead to greater antitumor effect than is observed with either agent alone.

Cell Research(from reference)

Cell lines：Neuroblastoma cell lines SK-N-DZ, SK-N-BE 

Concentrations：0.1 μM–1 μM 

Incubation Time：48 h 

Specifications

Sinónimos

3-(5-FLUORO-1-BENZOFURAN-3-YL)-4-(5-METHYL-5H- (1,3)DIOXOLO(4,5-F)INDOL-7-YL)-1H-PYRROLE-2,5-DIONE | WHO 11553 | 2-(hydroxymethyl)-isoindole-1,3-dione | ND1SOF0DLU | EX-A4074 | 3-(5-Fluoro-benzofuran-3-yl)-4-(5-methyl-5H-(1,3)dioxolo(4,5-F)indol-7-yl)-pyr

Especificações e pureza

Moligand™, ≥98%

Mecanismos bioquímicos e fisiológicos

9-ING-41 is a potent inhibitor of glycogen synthase kinase-3 (GSK-3) with antitumor activity. 9-ING-41 induces apoptosis and cell cycle arrest at prophase by targeting centrosomes and microtubule-bound GSK3β.

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

INHIBITOR

Mecanismo de ação

Glycogen synthase kinase-3 beta inhibitor

Pureza

≥98%

Propriedades do produto

• ALogP: 3.339
• hba_count: 5
• Contagem HBD: 1
• Ligação rotativa: 2

Nomes e identificadores

• Pubchem Sid: 488201012
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201012
• Sorrisos canónicos: CN1C=C(C2=CC3=C(C=C21)OCO3)C4=C(C(=O)NC4=O)C5=COC6=C5C=C(C=C6)F
• IUPAC Name: 3-(5-fluoro-1-benzofuran-3-yl)-4-(5-methyl-[1,3]dioxolo[4,5-f]indol-7-yl)pyrrole-2,5-dione
• InChIKey: FARXPFGGGGLENU-UHFFFAOYSA-N
• INCHI: 1S/C22H13FN2O5/c1-25-7-13(11-5-17-18(6-15(11)25)30-9-29-17)19-20(22(27)24-21(19)26)14-8-28-16-3-2-10(23)4-12(14)16/h2-8H,9H2,1H3,(H,24,26,27)
• SMILES isoméricas: CN1C=C(C2=CC3=C(C=C21)OCO3)C4=C(C(=O)NC4=O)C5=COC6=C5C=C(C=C6)F
• Peso molecular: 404.35
• Reaxy-Rn: 18405610
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18405610&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Indoles Benzodioxoles Benzofurans Maleimides Aryl fluorides Benzenoids N-methylpyrroles Pyrrolines N-unsubstituted carboxylic acid imides Heteroaromatic compounds Furans Dicarboximides Oxacyclic compounds Acetals Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Benzodioxole - Benzofuran - Indole - Maleimide - Aryl fluoride - Aryl halide - N-methylpyrrole - Substituted pyrrole - Benzenoid - Furan - Dicarboximide - Pyrroline - Pyrrole - Heteroaromatic compound - Carboxylic acid imide - Carboxylic acid imide, n-unsubstituted - Acetal - Carboxylic acid derivative - Oxacycle - Azacycle - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
• 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)

GSK3B Tclin Glycogen synthase kinase-3 beta (0 Activities)

Discover Target: GSK3B

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

BXPC-3 (2997 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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 81 mg/mL (200.32 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO (mg/mL) Solubilidade máxima: 81
• DMSO (mM) Solubilidade máxima: 200.32150364783
• Água (mg/mL) Solubilidade máxima: ＜1
• Peso molecular: 404.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 404.081 Da
• Monoisotopic Mass: 404.081 Da
• Topological Polar Surface Area: 82.700 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 802.000
• 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: 1

Perguntas frequentes

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1034895-42-5, the molecular formula is C22H13FN2O5, and the molecular weight is 404.35 g/mol. InChIKey FARXPFGGGGLENU-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.