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Bexirestrant

CAT: 0804-HY-145556-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-145556-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Bexirestrant is an orally active ER-α degrader. Bexirestrant can be used for the research of antiestrogen, antineoplastic[1][2].
CAS Number
2505067-70-7
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/bexirestrant.html
Purity
99.46
Solubility
10 mM in DMSO
Smiles
CC1=C(C2=CC(F)=CC(F)=C2)[C@H](C3=CC=C(C=C3)/C=C/CN4CC(C4)CF)OC5=CC(O)=CC=C51
Molecular Formula
C29H26F3NO2
Molecular Weight
477.52
References & Citations
[1]Ranjan Kumar Pal, et al, Selective estrogen receptor degrader. WO2021014386 A1.|[2]WHO Drug Information, Vol. 35, No. 4, 2021. Geneva: World Health Organization; 2022.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Bexirestrant

Bexirestrant is a small molecule drug. Bexirestrant has a monoisotopic molecular weight of 477.19 Da.

CAS Number2505067-70-7
PubChem CID155770216
IUPAC Name(2S)-3-(3,5-difluorophenyl)-2-[4-[(E)-3-[3-(fluoromethyl)azetidin-1-yl]prop-1-enyl]phenyl]-4-methyl-2H-chromen-7-ol
Molecular FormulaC29H26F3NO2
Molecular Weight477.5
XLogP5.7
Topological Polar Surface Area32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity764
SMILES
CC1=C([C@@H](OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)/C=C/CN4CC(C4)CF)C5=CC(=CC(=C5)F)F
InChI
InChI=1S/C29H26F3NO2/c1-18-26-9-8-25(34)14-27(26)35-29(28(18)22-11-23(31)13-24(32)12-22)21-6-4-19(5-7-21)3-2-10-33-16-20(15-30)17-33/h2-9,11-14,20,29,34H,10,15-17H2,1H3/b3-2+/t29-/m0/s1
InChIKey
DVZLOPUYTKPWHJ-MPWQXXDYSA-N
Chemical Structure
2D Structure
2D structure of Bexirestrant
CAS: 2505067-70-7
CID: 155770216
Formula: C29H26F3NO2
MW: 477.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight477.5
XLogP35.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass477.19156356
Monoisotopic Mass477.19156356
Topological Polar Surface Area32.7 Ų
Heavy Atom Count35
Formal Charge0
Complexity764
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
GTR19188636Bexirestrant

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