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H3B-6545 Hydrochloride

CAT: 0013-GTR19205673-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19205673-01Size:25 mg
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Description
H3B-6545 Hydrochloride is an orally bioavailable, selective estrogen receptor covalent antagonist (SERCA) . It irreversibly binds to the estrogen receptor, making it a valuable research tool for investigating ERα-dependent cancers in both cellular and animal models.
CAS Number
2052132-51-9
Field of Research
Metabolism Research
Smiles
Cl.CN (C) C (=O) \C=C\CNCCOc1ccc (cn1) C (=C (\CC (F) (F) F) c1ccccc1) \c1ccc2[nH]nc (F) c2c1
Molecular Formula
C30H30ClF4N5O2
Molecular Weight
604.04
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

H3B-6545

Selective Estrogen Receptor Covalent Antagonist H3B-6545 is an orally available, selective and covalent antagonist of estrogen receptor alpha (ERalpha; ERa; ESR1; nuclear receptor subfamily 3, group A, member 1; NR3A1), with potential antineoplastic activity. Upon oral administration, selective estrogen receptor covalent antagonist (SERCA) H3B-6545 selectively and covalently binds to a cysteine that is unique to ERalpha and is not present in other nuclear hormone receptors, thereby inhibiting the activity of ERalpha. This inhibits the growth and survival of ERalpha-expressing cancer cells. ERalpha, a nuclear hormone receptor, is often overexpressed and/or mutated in a variety of cancer cell types. It plays a key role in tumor cell proliferation and survival.

CAS Number2052132-51-9
PubChem CID124091099
IUPAC Name(E)-N,N-dimethyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide;hydrochloride
Molecular FormulaC30H30ClF4N5O2
Molecular Weight604.0
Topological Polar Surface Area83.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count42
Formal Charge0
Complexity906
SMILES
CN(C)C(=O)/C=C/CNCCOC1=NC=C(C=C1)/C(=C(/CC(F)(F)F)\C2=CC=CC=C2)/C3=CC4=C(NN=C4C=C3)F.Cl
InChI
InChI=1S/C30H29F4N5O2.ClH/c1-39(2)27(40)9-6-14-35-15-16-41-26-13-11-22(19-36-26)28(21-10-12-25-23(17-21)29(31)38-37-25)24(18-30(32,33)34)20-7-4-3-5-8-20;/h3-13,17,19,35H,14-16,18H2,1-2H3,(H,37,38);1H/b9-6+,28-24-;
InChIKey
KNSVJVMDHBDKJL-XVBKFJSKSA-N
Chemical Structure
2D Structure
2D structure of H3B-6545
CAS: 2052132-51-9
CID: 124091099
Formula: C30H30ClF4N5O2
MW: 604.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight604.0
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass603.2024156
Monoisotopic Mass603.2024156
Topological Polar Surface Area83.1 Ų
Heavy Atom Count42
Formal Charge0
Complexity906
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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