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Anticancer agent 57

CAT: 0931-T61582-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T61582-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2408017-71-8
Target
Others, Apoptosis
Related Pathways
Others, Apoptosis
Bioactivity
Anticancer agent 57 (compound 14) demonstrates potent inhibition of MDA-MB-231, MDA-MB-468, and MCF-7 cell lines, with IC50 values ranging from 6.43 to 8.00 μM. Additionally, this agent induces cell cycle arrest and promotes apoptosis. In vivo studies using nude mice xenografted with MADMB-231 cells have shown that Anticancer agent 57 effectively inhibits tumor growth. Consequently, Anticancer agent 57 can serve as a valuable tool for researching triple negative breast cancer (TNBC) [1].
Smiles
N(CCCl)(CCCl)C1=CC=C(/C=C/C(=O)C2=CC(OC)=CC=C2)C=C1
Molecular Formula
C20H21Cl2NO2
Molecular Weight
378.29
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Anticancer agent 57
CAS Number2408017-71-8
PubChem CID155385945
IUPAC Name(E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
Molecular FormulaC20H21Cl2NO2
Molecular Weight378.3
XLogP5
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Heavy Atom Count25
Formal Charge0
Complexity416
SMILES
COC1=CC=CC(=C1)C(=O)/C=C/C2=CC=C(C=C2)N(CCCl)CCCl
InChI
InChI=1S/C20H21Cl2NO2/c1-25-19-4-2-3-17(15-19)20(24)10-7-16-5-8-18(9-6-16)23(13-11-21)14-12-22/h2-10,15H,11-14H2,1H3/b10-7+
InChIKey
FDGNRFLWAKBGSV-JXMROGBWSA-N
Chemical Structure
2D Structure
2D structure of Anticancer agent 57
CAS: 2408017-71-8
CID: 155385945
Formula: C20H21Cl2NO2
MW: 378.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight378.3
XLogP35
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Exact Mass377.0949343
Monoisotopic Mass377.0949343
Topological Polar Surface Area29.5 Ų
Heavy Atom Count25
Formal Charge0
Complexity416
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

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