Basic Description

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
Specifications & Purity	Moligand™, ≥98%
Biochemical and Physiological Mechanisms	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.
Storage Temp	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	INHIBITOR
Mechanism of action	Glycogen synthase kinase-3 beta inhibitor
Product Description	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

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	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
Description	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
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

Product Properties

ALogP	3.339
hba_count	5
HBD Count	1
Rotatable Bond	2

Associated Targets(Human)

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)

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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

Pubchem Sid	488201012
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488201012
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
INCHI	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)
InChIKey	FARXPFGGGGLENU-UHFFFAOYSA-N
Smiles	CN1C=C(C2=CC3=C(C=C21)OCO3)C4=C(C(=O)NC4=O)C5=COC6=C5C=C(C=C6)F
Isomeric SMILES	CN1C=C(C2=CC3=C(C=C21)OCO3)C4=C(C(=O)NC4=O)C5=COC6=C5C=C(C=C6)F
Molecular Weight	404.35
Reaxy-Rn	18405610
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18405610&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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10 results found

Lot Number	Certificate Type	Date	Item
C23161285	Certificate of Analysis	Mar 27, 2023	I414423
C23161180	Certificate of Analysis	Mar 27, 2023	I414423
C23161284	Certificate of Analysis	Mar 27, 2023	I414423
C23161283	Certificate of Analysis	Mar 27, 2023	I414423
C23161289	Certificate of Analysis	Mar 27, 2023	I414423
C23161210	Certificate of Analysis	Mar 27, 2023	I414423
C23161290	Certificate of Analysis	Mar 27, 2023	I414423
C23161288	Certificate of Analysis	Mar 27, 2023	I414423
C23161291	Certificate of Analysis	Mar 27, 2023	I414423
C23161287	Certificate of Analysis	Mar 27, 2023	I414423

Chemical and Physical Properties

Solubility	Solubility (25°C) In vitro DMSO: 81 mg/mL (200.32 mM); Water: Insoluble; Ethanol: Insoluble;
DMSO(mg / mL) Max Solubility	81
DMSO(mM) Max Solubility	200.32150364783
Water(mg / mL) Max Solubility	＜1
Molecular Weight	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 Å²
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

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SKU	Size	Availability	Price
I414423-5mg	5mg	5	$129.90
I414423-10mg	10mg	4	$216.90
I414423-25mg	25mg	3	$456.90
I414423-50mg	50mg	3	$815.90
I414423-100mg	100mg	3	$1,414.90

9-ING-41 - 98%, high purity , Glycogen synthase kinase-3 beta inhibitor, CAS No.1034895-42-5, Glycogen synthase kinase-3 beta inhibitor