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Complex 3

CAT: 0804-HY-158726Size: 1 EachDry Ice: NoHazardous: No
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Description
Complex 3 is a fluorescent dithiocarbazate-copper complex with anticancer activity, which localizes to mitochondria. Complex 3 displays excitation/emission maxima of 455-495/535 nm, respectively. Complex 3 inhibits the growth of BxPC-3, AsPC-1, PANC-1, and WI38 pancreatic cancer cells with IC50 values of 0.74, 0.41, 0.62, and 2.06 µM, respectively. Complex 3 induces lipid peroxidation and mitochondrial rupture and shrinkage in AsPC-1 cells. Complex 3 also induces mitochondrial apoptosis and cytokine-cytokine receptor interaction dysfunction in AsPC-1 cells. Complex 3 reduces tumor volume in an AsPC-1 mouse xenograft model[1].
CAS Number
2480150-28-3
UNSPSC
12352005
Target
Apoptosis; Fluorescent Dye
Related Pathways
Apoptosis; Others
Applications
Cancer-programmed cell death
Field of Research
Cancer
Smiles
[Br-][Cu+2]1([S-]2)[N](N=C2SC)=C(C3=CC=CC=[N]3[Cu+]([N]4=CC=CC=C4C(C5=CC=CC=[N]56)=[N](N=C7SC)[Cu+2]6([S-]7)[Br-])[Br-])C8=CC=CC=[N]81
Molecular Formula
C26H22Br3Cu3N8S4
Molecular Weight
1005.12
References & Citations
[1]Gou Y, et al. Dithiocarbazate-Copper Complexes for Bioimaging and Treatment of Pancreatic Cancer. J Med Chem. 2021 May 13;64 (9) :5485-5499.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
Phase 2

Chemical Information

Copper;bis([di(piperidin-1-id-2-yl)methylidenehydrazinylidene]-methylsulfanyl-sulfidomethane);tribromide
CAS Number2480150-28-3
PubChem CID176446943
IUPAC Namecopper;bis([di(piperidin-1-id-2-yl)methylidenehydrazinylidene]-methylsulfanyl-sulfidomethane);tribromide
Molecular FormulaC26H42Br3Cu3N8S4-9
Molecular Weight1025.3
Topological Polar Surface Area106
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count15
Rotatable Bond Count8
Heavy Atom Count44
Formal Charge-9
Complexity324
SMILES
CSC(=NN=C(C1CCCC[N-]1)C2CCCC[N-]2)[S-].CSC(=NN=C(C1CCCC[N-]1)C2CCCC[N-]2)[S-].[Cu].[Cu].[Cu].[Br-].[Br-].[Br-]
InChI
InChI=1S/2C13H22N4S2.3BrH.3Cu/c2*1-19-13(18)17-16-12(10-6-2-4-8-14-10)11-7-3-5-9-15-11;;;;;;/h2*10-11H,2-9H2,1H3,(H,17,18);3*1H;;;/q2*-2;;;;;;/p-5
InChIKey
MBKNHFAWIRWSTL-UHFFFAOYSA-I
Chemical Structure
2D Structure
2D structure of Copper;bis([di(piperidin-1-id-2-yl)methylidenehydrazinylidene]-methylsulfanyl-sulfidomethane);tribromide
CAS: 2480150-28-3
CID: 176446943
Formula: C26H42Br3Cu3N8S4-9
MW: 1025.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1025.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count15
Rotatable Bond Count8
Exact Mass1023.78148
Monoisotopic Mass1019.78533
Topological Polar Surface Area106 Ų
Heavy Atom Count44
Formal Charge-9
Complexity324
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count2
Covalently-Bonded Unit Count8
Compound Is CanonicalizedYes

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