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ER degrader 5

CAT: 0804-HY-149970Size: 1 EachDry Ice: NoHazardous: No
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Description
ER degrader 5 is a potent estrogen receptor (ER) degrader. ER degrader 5 shows anti-proliferation activity. ER degrader 5 can be used for the research of breast cancer[1].
CAS Number
2913192-47-7
UNSPSC
12352005
Target
Estrogen Receptor/ERR
Type
Reference compound
Related Pathways
Vitamin D Related/Nuclear Receptor
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/er-degrader-5.html
Solubility
10 mM in DMSO
Smiles
O=C(C1=C(C=C(C=C1C)F)C)C(SC2=CC(F)=CC=C23)=C3OC4=CC=C(C=C4)/C=C/C(O)=O
Molecular Formula
C26H18F2O4S
Molecular Weight
464.48
References & Citations
[1]Lu Y, et, al. Design, synthesis and biological evaluation of fluorinated selective estrogen receptor degraders (FSERDs) --- A promising strategy for advanced ER positive breast cancer. Eur J Med Chem. 2023 May 5;253:115324.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

ER degrader 5
CAS Number2913192-47-7
PubChem CID167440149
IUPAC Name(E)-3-[4-[[6-fluoro-2-(4-fluoro-2,6-dimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
Molecular FormulaC26H18F2O4S
Molecular Weight464.5
XLogP7
Topological Polar Surface Area91.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity726
SMILES
CC1=CC(=CC(=C1C(=O)C2=C(C3=C(S2)C=C(C=C3)F)OC4=CC=C(C=C4)/C=C/C(=O)O)C)F
InChI
InChI=1S/C26H18F2O4S/c1-14-11-18(28)12-15(2)23(14)24(31)26-25(20-9-6-17(27)13-21(20)33-26)32-19-7-3-16(4-8-19)5-10-22(29)30/h3-13H,1-2H3,(H,29,30)/b10-5+
InChIKey
VMVZYLAEKNIDOM-BJMVGYQFSA-N
Chemical Structure
2D Structure
2D structure of ER degrader 5
CAS: 2913192-47-7
CID: 167440149
Formula: C26H18F2O4S
MW: 464.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight464.5
XLogP37
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass464.08938655
Monoisotopic Mass464.08938655
Topological Polar Surface Area91.8 Ų
Heavy Atom Count33
Formal Charge0
Complexity726
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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