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Y134

CAT: 0931-T23540-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T23540-04Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
849662-80-2
Target
Estrogen Receptor/ERR
Related Pathways
Endocrinology/Hormones
Purity
0.9998
Bioactivity
Y134 is an estrogen receptor inhibitor that is selective and orally active, exhibiting strong antagonist activity against ERα and Erβ with Ki of 0.09 nM and 11.31 nM, respectively. The selectivity of Y134 for ERα is 121.1 times higher than that for ERβ. Y134 inhibited the proliferation of ER positive human breast cancer cells stimulated by estrogen.
Smiles
C(=O)(C1=C(SC=2C1=CC=C(O)C2)C3=CC=C(O)C=C3)C4=CC=C(C=C4)N5CCN(C(C)C)CC5
Molecular Formula
C28H28N2O3S
Molecular Weight
472.6
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(6-Hydroxy-2-(4-hydroxy-phenyl)benzo(b)thiophen-3-yl)-(4-(4-isopropylpiperazin-1-yl)-phenyl)methanone

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(4-propan-2-yl-1-piperazinyl)phenyl]methanone is an aromatic ketone.

CAS Number849662-80-2
PubChem CID11784736
IUPAC Name[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone
Molecular FormulaC28H28N2O3S
Molecular Weight472.6
XLogP6
Topological Polar Surface Area92.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity681
SMILES
CC(C)N1CCN(CC1)C2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O
InChI
InChI=1S/C28H28N2O3S/c1-18(2)29-13-15-30(16-14-29)21-7-3-19(4-8-21)27(33)26-24-12-11-23(32)17-25(24)34-28(26)20-5-9-22(31)10-6-20/h3-12,17-18,31-32H,13-16H2,1-2H3
InChIKey
LQEOPHGPHCWOAC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (6-Hydroxy-2-(4-hydroxy-phenyl)benzo(b)thiophen-3-yl)-(4-(4-isopropylpiperazin-1-yl)-phenyl)methanone
CAS: 849662-80-2
CID: 11784736
Formula: C28H28N2O3S
MW: 472.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.6
XLogP36
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass472.18206393
Monoisotopic Mass472.18206393
Topological Polar Surface Area92.3 Ų
Heavy Atom Count34
Formal Charge0
Complexity681
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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