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Estrogen receptor β antagonist 2

CAT: 0931-T62311-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T62311-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2580941-14-4
Target
Estrogen Receptor/ERR, Others
Related Pathways
Endocrinology/Hormones, Others
Bioactivity
Estrogen receptor β antagonist 2 is a selective and potent estrogen receptor β (ERβ) antagonist, with an IC50 of 109.10 μM for ERα and 0.63 μM for ERβ.
Smiles
C(OC)(=O)C=1C(C=2C(OC1N)=CC(O)=CC2)C3=CC=C(OCCN4CCOCC4)C=C3
Molecular Formula
C23H26N2O6
Molecular Weight
426.46
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Estrogen receptor |A antagonist 2
CAS Number2580941-14-4
PubChem CID156018436
IUPAC Namemethyl 2-amino-7-hydroxy-4-[4-(2-morpholin-4-ylethoxy)phenyl]-4H-chromene-3-carboxylate
Molecular FormulaC23H26N2O6
Molecular Weight426.5
XLogP2.7
Topological Polar Surface Area103
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity642
SMILES
COC(=O)C1=C(OC2=C(C1C3=CC=C(C=C3)OCCN4CCOCC4)C=CC(=C2)O)N
InChI
InChI=1S/C23H26N2O6/c1-28-23(27)21-20(18-7-4-16(26)14-19(18)31-22(21)24)15-2-5-17(6-3-15)30-13-10-25-8-11-29-12-9-25/h2-7,14,20,26H,8-13,24H2,1H3
InChIKey
LGKRRXWJWOLXAM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Estrogen receptor |A antagonist 2
CAS: 2580941-14-4
CID: 156018436
Formula: C23H26N2O6
MW: 426.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight426.5
XLogP32.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass426.17908655
Monoisotopic Mass426.17908655
Topological Polar Surface Area103 Ų
Heavy Atom Count31
Formal Charge0
Complexity642
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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