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Estrogen receptor antagonist 3

CAT: 0804-HY-144139Size: 1 EachDry Ice: NoHazardous: No
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Description
Estrogen receptor antagonist 3 is a potent antagonist of estrogen receptor (ER) . The estrogen signaling system plays an important role in regulating cell growth, differentiation and apoptosis. Estrogen receptor antagonist 3 has the potential for the research of cancer diseases (extracted from patent WO2021213358A1, compound 7) [1].
CAS Number
2730011-50-2
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/estrogen-receptor-antagonist-3.html
Solubility
10 mM in DMSO
Smiles
C[C@@H]1CC2=C([C@H](N1CC(F)(F)F)C3=C(C=C(C=C3F)NC4CN(C4)CCCF)F)NC5=C2C=C(C=C5)B(O)O
Molecular Formula
C26H29BF6N4O2
Molecular Weight
554.34
References & Citations
[1]Gu Peng, et al. Boron-containing compounds and their applications. Patent WO2021213358A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Estrogen receptor antagonist 3
CAS Number2730011-50-2
PubChem CID163322148
IUPAC Name[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl]boronic acid
Molecular FormulaC26H29BF6N4O2
Molecular Weight554.3
Topological Polar Surface Area74.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count39
Formal Charge0
Complexity812
SMILES
B(C1=CC2=C(C=C1)NC3=C2C[C@H](N([C@@H]3C4=C(C=C(C=C4F)NC5CN(C5)CCCF)F)CC(F)(F)F)C)(O)O
InChI
InChI=1S/C26H29BF6N4O2/c1-14-7-19-18-8-15(27(38)39)3-4-22(18)35-24(19)25(37(14)13-26(31,32)33)23-20(29)9-16(10-21(23)30)34-17-11-36(12-17)6-2-5-28/h3-4,8-10,14,17,25,34-35,38-39H,2,5-7,11-13H2,1H3/t14-,25-/m1/s1
InChIKey
XSDJPQDCVAANRX-DLUDVSRJSA-N
Chemical Structure
2D Structure
2D structure of Estrogen receptor antagonist 3
CAS: 2730011-50-2
CID: 163322148
Formula: C26H29BF6N4O2
MW: 554.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight554.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass554.2287753
Monoisotopic Mass554.2287753
Topological Polar Surface Area74.8 Ų
Heavy Atom Count39
Formal Charge0
Complexity812
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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