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(E, E) -GLL398

CAT: 0804-HY-114770Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-114770Size:1 Each
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Description
(E, E) -GLL398 is a selective estrogen receptor degrader with potent binding activity to ERα (IC50 = 1.14 nM) . (E, E) -GLL398 can effectively degrade ERα in MCF-7 breast cancer cells (IC50 = 0.21 μM) . The introduced boronic acid group of (E, E) -GLL398 gives it superior oral bioavailability, with an AUC of 36.9 μg·h/mL in rats, which is significantly higher than that of GW7604[1].
CAS Number
2077980-83-5
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/e-e-gll398.html
Smiles
O=C(/C=C/C1=CC=C(C=C1)/C(C2=CC=C(C=C2)B(O)O)=C(CC)/C3=CC=CC=C3)O
Molecular Formula
C25H23BO4
Molecular Weight
398.26
References & Citations
[1]Rational Design of a Boron-Modified Triphenylethylene (GLL398) as an Oral Selective Estrogen Receptor Downregulator
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(E)-3-[4-[(E)-1-(4-boronophenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CAS Number2077980-83-5
PubChem CID134827771
IUPAC Name(E)-3-[4-[(E)-1-(4-boronophenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
Molecular FormulaC25H23BO4
Molecular Weight398.3
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity605
SMILES
B(C1=CC=C(C=C1)/C(=C(/CC)\C2=CC=CC=C2)/C3=CC=C(C=C3)/C=C/C(=O)O)(O)O
InChI
InChI=1S/C25H23BO4/c1-2-23(19-6-4-3-5-7-19)25(21-13-15-22(16-14-21)26(29)30)20-11-8-18(9-12-20)10-17-24(27)28/h3-17,29-30H,2H2,1H3,(H,27,28)/b17-10+,25-23-
InChIKey
BINZFDGAOTWQNC-VZBZSUMNSA-N
Chemical Structure
2D Structure
2D structure of (E)-3-[4-[(E)-1-(4-boronophenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CAS: 2077980-83-5
CID: 134827771
Formula: C25H23BO4
MW: 398.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight398.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass398.1689394
Monoisotopic Mass398.1689394
Topological Polar Surface Area77.8 Ų
Heavy Atom Count30
Formal Charge0
Complexity605
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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