Bazedoxifene acetate - 10mM in DMSO , Estrogen receptor modulator, CAS No.198481-33-3, Estrogen receptor modulator

CAS: 198481-33-3 Cat. No.: B422411 분자식: C₃₀H₃₄N₂O₃·C₂H₄O₂ 분자량: 530.65 EC 번호: 638-804-4

GRADE & PURITY 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

개요

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

동의어

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;

사양 및 순도

10mM in DMSO

생화학 및 생리적 메커니즘

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

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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작업 유형

MODULATOR

작동 메커니즘

Estrogen receptor modulator

이름과 식별자

Pubchem Sid

528763554

정식 스마일

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)

이성체 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 독일

3

분자량

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
    • 분류 Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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

관련 대상(비인간)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 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