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Anticancer agent 254

CAT: 0804-HY-119324-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-119324-01Size:1 mg
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Description
Anticancer agent 254 (compound 10) is a dichloroacetic acid-loaded compound with enhanced antitumor activity against leukemia cells in vitro and better stability in vivo, and can be considered for preclinical evaluation of cancer inhibition.
CAS Number
1841421-67-7
UNSPSC
12352211
Target
Apoptosis
Type
Reference compound
Related Pathways
Apoptosis
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/anticancer-agent-254.html
Smiles
ClC(C(NCCN(CCNC(C(Cl)Cl)=O)CCNC(C(Cl)Cl)=O)=O)Cl
Molecular Formula
C12H18Cl6N4O3
Molecular Weight
479.01
References & Citations
[1]Design, Synthesis, and Biological Characterization of Novel Mitochondria Targeted Dichloroacetate-Loaded Compounds with Antileukemic Activity
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

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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