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CAY10703

CAT: 0931-T37355-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T37355-04Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1841421-67-7
Target
Apoptosis, Others
Related Pathways
Apoptosis, Others
Bioactivity
Dichloroacetate (DCA) is an inhibitor of all pyruvate dehydrogenase kinase (PDHK) isoforms, which are enzymes that phosphorylate and inhibit PDH in mitochondria. Inhibition of PDHK shifts cell metabolism from glycolysis to mitochondrial glucose oxidation, an effect that has relevance to cancer, type 2 diabetes, and other diseases. CAY10703 is a DCA trimer that is at least 10-fold more cytotoxic against leukemia cell lines than DCA. It is approximately 3-fold less cytotoxic than DCA against peripheral blood mononuclear cells from healthy blood donors. CAY10703 significantly reduces both basal and maximal respiration in leukemia cells. It is stable in vivo after subcutaneous inoculation, remaining in circulation for more than five hours after injection.
Smiles
N(CCNC(C(Cl)Cl)=O)(CCNC(C(Cl)Cl)=O)CCNC(C(Cl)Cl)=O
Molecular Formula
C12H18Cl6N4O3
Molecular Weight
479.01
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-(2-{bis[2-(2,2-dichloroacetamido)ethyl]amino}ethyl)-2,2-dichloroacetamide
CAS Number1841421-67-7
PubChem CID125181255
IUPAC NameN-[2-[bis[2-[(2,2-dichloroacetyl)amino]ethyl]amino]ethyl]-2,2-dichloroacetamide
Molecular FormulaC12H18Cl6N4O3
Molecular Weight479.0
XLogP2.2
Topological Polar Surface Area90.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count12
Heavy Atom Count25
Formal Charge0
Complexity377
SMILES
C(CN(CCNC(=O)C(Cl)Cl)CCNC(=O)C(Cl)Cl)NC(=O)C(Cl)Cl
InChI
InChI=1S/C12H18Cl6N4O3/c13-7(14)10(23)19-1-4-22(5-2-20-11(24)8(15)16)6-3-21-12(25)9(17)18/h7-9H,1-6H2,(H,19,23)(H,20,24)(H,21,25)
InChIKey
CXWSCUTUXVKDSD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(2-{bis[2-(2,2-dichloroacetamido)ethyl]amino}ethyl)-2,2-dichloroacetamide
CAS: 1841421-67-7
CID: 125181255
Formula: C12H18Cl6N4O3
MW: 479.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight479.0
XLogP32.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count12
Exact Mass477.948056
Monoisotopic Mass475.951007
Topological Polar Surface Area90.5 Ų
Heavy Atom Count25
Formal Charge0
Complexity377
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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