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GLL 398

CAT: 0931-T9997-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T9997-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2077980-80-2
Target
Estrogen Receptor/ERR
Related Pathways
Endocrinology/Hormones
Bioactivity
GLL 398 is an orally active and selective degrader of estrogen receptor with an IC50 of 1.14 nM. GLL 398 blocks tumor growth in xenograft breast cancer models.
Smiles
CC/C(C1=CC=CC=C1)=C(C2=CC=C(B(O)O)C=C2)/C3=CC=C(C=C3)/C=C/C(O)=O
Molecular Formula
C25H23BO4
Molecular Weight
398.26
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(E)-3-(4-((Z)-1-(4-boronophenyl)-2-phenylbut-1-en-1-yl)phenyl)acrylic acid
CAS Number2077980-80-2
PubChem CID137319849
IUPAC Name(E)-3-[4-[(Z)-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-YGCRUXFTSA-N
Chemical Structure
2D Structure
2D structure of (E)-3-(4-((Z)-1-(4-boronophenyl)-2-phenylbut-1-en-1-yl)phenyl)acrylic acid
CAS: 2077980-80-2
CID: 137319849
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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