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Estrogen receptor modulator 1

CAT: 0804-HY-110201-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-110201-01Size:5 mg
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Description
Estrogen receptor modulator 1 (compound 18) is an orally active and selective estrogen receptor modulator (SERM), with a pIC50 of 0.46. Estrogen receptor modulator 1 induces regression of Tamoxifen-resistant, hormone independent xenograft tumors[1][2].
CAS Number
63676-22-2
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Estrogen Receptor/ERR
Type
Reference compound
Related Pathways
Vitamin D Related/Nuclear Receptor
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/estrogen-receptor-modulator-1.html
Purity
99.91
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
OC1=CC=C(C=C(C2=CC=C(O)C=C2)S3)C3=C1
Molecular Formula
C14H10O2S
Molecular Weight
242.29
Precautions
H302, H315, H319, H335
References & Citations
[1]Brogi S, et al. 3D-QSAR using pharmacophore-based alignment and virtual screening for discovery of novel MCF-7 cell line inhibitors. Eur J Med Chem. 2013 Sep;67:344-51.|[2]Molloy ME, et al. Novel selective estrogen mimics for the treatment of tamoxifen-resistant breast cancer. Mol Cancer Ther. 2014 Nov;13 (11) :2515-26.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

2-(4-Hydroxyphenyl)benzo(b)thiophen-6-ol
CAS Number63676-22-2
PubChem CID445920
IUPAC Name2-(4-hydroxyphenyl)-1-benzothiophen-6-ol
Molecular FormulaC14H10O2S
Molecular Weight242.29
XLogP3.9
Topological Polar Surface Area68.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count17
Formal Charge0
Complexity263
SMILES
C1=CC(=CC=C1C2=CC3=C(S2)C=C(C=C3)O)O
InChI
InChI=1S/C14H10O2S/c15-11-4-1-9(2-5-11)13-7-10-3-6-12(16)8-14(10)17-13/h1-8,15-16H
InChIKey
MDGWZLQPNOETLH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(4-Hydroxyphenyl)benzo(b)thiophen-6-ol
CAS: 63676-22-2
CID: 445920
Formula: C14H10O2S
MW: 242.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight242.29
XLogP33.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass242.04015073
Monoisotopic Mass242.04015073
Topological Polar Surface Area68.7 Ų
Heavy Atom Count17
Formal Charge0
Complexity263
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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