Bazedoxifene acetate - ≥98%(HPLC) , Estrogen receptor modulator, CAS No.198481-33-3, Estrogen receptor modulator

CAS: 198481-33-3 Cat. No.: B168320 Formula: C₃₀H₃₄N₂O₃·C₂H₄O₂ Molecular Weight: 530.65 EC Number: 638-804-4

GRADE & PURITY ≥98%(HPLC)

Synonyms

AKOS015896590 | FT-0662499 | 1H-Indol-5-ol, 1-((4-(2-(hexahydro-1H-azepin-1-yl)ethoxy)phenyl)methyl)-2-(4-hydroxyphenyl)-3-methyl-, monoacetate (salt) | 1-(4-(2-(azepan-1-yl)ethoxy)benzyl)-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-olacetate | acetic acid;

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Bazedoxifene acetate has been used to study its efficacy in inhibiting the interleukin-6 (IL-6)/IL-6R/glycoprotein 130 pathway and its effects on medulloblastoma cells.

Specifications

Synonyms

AKOS015896590 | FT-0662499 | 1H-Indol-5-ol, 1-((4-(2-(hexahydro-1H-azepin-1-yl)ethoxy)phenyl)methyl)-2-(4-hydroxyphenyl)-3-methyl-, monoacetate (salt) | 1-(4-(2-(azepan-1-yl)ethoxy)benzyl)-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-olacetate | acetic acid;

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent selective estrogen receptor modulator (SERM) (IC50values are 26 and 99 nM for ERαand ERβrespectively). Inhibits 17β-estradiol-induced proliferation in MCF-7 cells. Co-treatment withRaloxifene(Cat No. 2280) completely abolishes raloxifene-induced st

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

MODULATOR

Mechanism of action

Estrogen receptor modulator

Purity

≥98%(HPLC)

Names and Identifiers

Pubchem Sid

504757391

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504757391

Canonical Smiles

CC1=C(N(C2=C1C=C(C=C2)O)CC3=CC=C(C=C3)OCCN4CCCCCC4)C5=CC=C(C=C5)O.CC(=O)O

IUPAC Name

acetic acid;1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol

InChIKey

OMZAMQFQZMUNTP-UHFFFAOYSA-N

INCHI

1S/C30H34N2O3.C2H4O2/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31;1-2(3)4/h6-15,20,33-34H,2-5,16-19,21H2,1H3;1H3,(H,3,4)

Isomeric SMILES

CC1=C(N(C2=C1C=C(C=C2)O)CC3=CC=C(C=C3)OCCN4CCCCCC4)C5=CC=C(C=C5)O.CC(=O)O

WGK Germany

3

Molecular Weight

530.65

Reaxy-Rn

10510865

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10510865&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-phenylindoles
• Alternative Parents: Phenylpyrroles 3-methylindoles Hydroxyindoles N-alkylindoles Phenoxy compounds Phenol ethers 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Azepanes Heteroaromatic compounds Trialkylamines Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Not available
• Substituents: 2-phenylindole - 2-phenylpyrrole - 3-methylindole - N-alkylindole - Hydroxyindole - 3-alkylindole - Phenoxy compound - Phenol ether - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Azepane - Phenol - Substituted pyrrole - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Pyrrole - Tertiary aliphatic amine - Tertiary amine - Azacycle - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-phenylindoles. These are indoles substituted at the 2-position with a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 53.06, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 10.61, Max Conc. mM: 20
• Molecular Weight: 530.700 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 530.278 Da
• Monoisotopic Mass: 530.278 Da
• Topological Polar Surface Area: 95.200 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 654.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3