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GTCpFE

CAT: 0931-T200141-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T200141-02Size:50 mg
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CAS Number
1588866-45-8
Target
IκB/IKK, NF-κB
Related Pathways
NF-κB
Bioactivity
GTCpFE, a compound synthesized from Dimethyl fumarate (DMF) and Aspirin (ASA), inhibits IKKα/β in the NF-κB pathway, exhibiting anti-inflammatory activity by preventing p65 from entering the nucleus. It selectively inhibits cancer stem cell (CSC) activity by reducing the growth of mammospheres and the expression of the CD44+CD24- immune phenotype. Furthermore, GTCpFE targets breast cancer stem cells, crucial in aggressive cancer phenotypes that depend on NFκB and PGE2.
Smiles
C(OC1=CC=C(COC(/C=C/C(OCC)=O)=O)C=C1)(=O)C2=C(OC(C)=O)C=CC=C2
Molecular Formula
C22H20O8
Molecular Weight
412.39
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

GTCpFE
CAS Number1588866-45-8
PubChem CID73425593
IUPAC Name4-O-[[4-(2-acetyloxybenzoyl)oxyphenyl]methyl] 1-O-ethyl (E)-but-2-enedioate
Molecular FormulaC22H20O8
Molecular Weight412.4
XLogP3
Topological Polar Surface Area105
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Heavy Atom Count30
Formal Charge0
Complexity633
SMILES
CCOC(=O)/C=C/C(=O)OCC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2OC(=O)C
InChI
InChI=1S/C22H20O8/c1-3-27-20(24)12-13-21(25)28-14-16-8-10-17(11-9-16)30-22(26)18-6-4-5-7-19(18)29-15(2)23/h4-13H,3,14H2,1-2H3/b13-12+
InChIKey
ZBZZFYBZJGLZIB-OUKQBFOZSA-N
Chemical Structure
2D Structure
2D structure of GTCpFE
CAS: 1588866-45-8
CID: 73425593
Formula: C22H20O8
MW: 412.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.4
XLogP33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Exact Mass412.11581759
Monoisotopic Mass412.11581759
Topological Polar Surface Area105 Ų
Heavy Atom Count30
Formal Charge0
Complexity633
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19239223-01GTCpFE

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