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GLL398

CAT: 0931-T31936-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T31936-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2077980-83-5
Target
Others, Estrogen Receptor/ERR
Related Pathways
Endocrinology/Hormones, Others
Bioactivity
GLL398 is an oral selective estrogen receptor down-regulating agent that strongly binds to ERα (IC50 =1.14 nM) and effectively degrades ERα in MCF-7 breast cancer cells (IC50 = 0.21 μM) .
Smiles
C(=C(/CC)\C1=CC=CC=C1)(\C2=CC=C(B(O)O)C=C2)/C3=CC=C(/C=C/C(O)=O)C=C3
Molecular Formula
C25H23BO4
Molecular Weight
398.26
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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
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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

Alternative Products

CatalogName
CID98083-01GLL398
HY-114770(E, E) -GLL398

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