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JAS239

CAT: 0931-T70345-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T70345-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1630288-74-2
Target
Others
Related Pathways
Others
Bioactivity
JAS239 is a novel carbocyanine dye that binds and competitively inhibits choline kinase (ChoK) intracellularly. JAS239 attenuated choline phosphorylation and viability in a panel of human breast cancer cell lines. Antibody blockade prevented cellular retention of JAS239 indicating direct interaction with ChoKα independent of the choline transporters and catabolic choline pathways. In mice bearing orthotopic MCF7 breast xenografts, optical imaging with JAS239 distinguished tumors overexpressing ChoKα from their empty vector counterparts and delineated tumor margins.
Smiles
C(CO)N1C=2C(C(C)(C)C1=CC=CC=CC=CC3=[N+](CCO)C=4C(C3(C)C)=CC=CC4)=CC=CC2.[Cl-]
Molecular Formula
C31H37ClN2O2
Molecular Weight
505.09
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-[2-[(2E,4E,6E)-7-[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]ethanol chloride
CAS Number1630288-74-2
PubChem CID154724041
IUPAC Name2-[2-[(2E,4E,6E)-7-[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]ethanol chloride
Molecular FormulaC31H37ClN2O2
Molecular Weight505.1
Topological Polar Surface Area46.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count36
Formal Charge0
Complexity824
SMILES
CC1(C2=CC=CC=C2[N+](=C1/C=C/C=C/C=C/C=C3C(C4=CC=CC=C4N3CCO)(C)C)CCO)C.[Cl-]
InChI
InChI=1S/C31H37N2O2.ClH/c1-30(2)24-14-10-12-16-26(24)32(20-22-34)28(30)18-8-6-5-7-9-19-29-31(3,4)25-15-11-13-17-27(25)33(29)21-23-35;/h5-19,34-35H,20-23H2,1-4H3;1H/q+1;/p-1
InChIKey
QSVUHZZKDVAPPZ-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of 2-[2-[(2E,4E,6E)-7-[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]ethanol chloride
CAS: 1630288-74-2
CID: 154724041
Formula: C31H37ClN2O2
MW: 505.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight505.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass504.2543561
Monoisotopic Mass504.2543561
Topological Polar Surface Area46.7 Ų
Heavy Atom Count36
Formal Charge0
Complexity824
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

Alternative Products

CatalogName
M12448-01JAS239

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