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ER covalent antagonist-1

CAT: 0931-T204764-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T204764-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2757498-74-9
Target
Estrogen Receptor/ERR, Apoptosis
Related Pathways
Apoptosis, Endocrinology/Hormones
Bioactivity
ER covalent antagonist-1 (Compound 39D) acts as an antagonist of the estrogen receptor α (ERα) . This compound inhibits the proliferation of ERα-positive MCF-7 cells with an IC50 of 0.98 μM, induces cell cycle arrest at the G0/G1 phase, and triggers apoptosis. Additionally, ER covalent antagonist-1 demonstrates antitumor activity in mouse models.
Smiles
O(C1=C(C(=O)C2=CC=CC=C2)SC=3C1=CC=C(O)C3)C4=CC=C(OC5CN(C/C=C/C(=O)N6CCCCC6)C5)C=C4
Molecular Formula
C33H32N2O5S
Molecular Weight
568.683
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

ER covalent antagonist-1
CAS Number2757498-74-9
PubChem CID162516286
IUPAC Name(E)-4-[3-[4-[(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)oxy]phenoxy]azetidin-1-yl]-1-piperidin-1-ylbut-2-en-1-one
Molecular FormulaC33H32N2O5S
Molecular Weight568.7
XLogP6.2
Topological Polar Surface Area108
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count41
Formal Charge0
Complexity905
SMILES
C1CCN(CC1)C(=O)/C=C/CN2CC(C2)OC3=CC=C(C=C3)OC4=C(SC5=C4C=CC(=C5)O)C(=O)C6=CC=CC=C6
InChI
InChI=1S/C33H32N2O5S/c36-24-11-16-28-29(20-24)41-33(31(38)23-8-3-1-4-9-23)32(28)40-26-14-12-25(13-15-26)39-27-21-34(22-27)17-7-10-30(37)35-18-5-2-6-19-35/h1,3-4,7-16,20,27,36H,2,5-6,17-19,21-22H2/b10-7+
InChIKey
RQHPVIVCSOSYLP-JXMROGBWSA-N
Chemical Structure
2D Structure
2D structure of ER covalent antagonist-1
CAS: 2757498-74-9
CID: 162516286
Formula: C33H32N2O5S
MW: 568.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight568.7
XLogP36.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass568.20319330
Monoisotopic Mass568.20319330
Topological Polar Surface Area108 Ų
Heavy Atom Count41
Formal Charge0
Complexity905
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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