GSK5182 - Moligand™, ≥98% , Antagonist of Estrogen receptor-α;Agonist of Estrogen-related receptor-γ, CAS No.877387-37-6, Antagonist of Estrogen receptor-α;Agonist of Estrogen-related receptor-γ

CAS: 877387-37-6 Cat. No.: G412950 Peso molecular: 417.54 Número EC: 110-962-4

GRADE & PURITY Moligand™, ≥98%

Synonyms

Benzenebutanol,δ-​[[4-​[2-​(dimethylamino)​ethoxy]​phenyl]​(4-​hydroxyphenyl)​methylene]​-​,(δZ)​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Information

GSK5182 GSK5182, 4-hydroxytamoxifen analog, is a specific inverse agonist of estrogen-related receptor γ (ERRγ) that inhibits pro-inflammatory cytokine-induced catabolic factors.

Targets

ERRγ

Specifications

Sinónimos

Benzenebutanol, δ-​[[4-​[2-​(dimethylamino)​ethoxy]​phenyl]​(4-​hydroxyphenyl)​methylene]​-​, (δZ)​-

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

GSK5182, 4-hydroxytamoxifen analog, is a specific inverse agonist of estrogen-related receptor γ (ERRγ) that inhibits pro-inflammatory cytokine-induced catabolic factors.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

AGONIST, ANTAGONIST

Mecanismo de acción

Antagonist of Estrogen receptor-α;Agonist of Estrogen-related receptor-γ

Pureza

≥98%

Propiedades del producto

• ALogP: 5.308
• hba_count: 1
• Recuento HBD: 2
• Enlace rotable: 10

Nombres e identificadores

• Pubchem Sid: 504764315
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764315
• Sonrisas canónicas: CN(C)CCOC1=CC=C(C=C1)C(=C(CCCO)C2=CC=CC=C2)C3=CC=C(C=C3)O
• IUPAC Name: 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
• InChIKey: ZVSFNBNLNLXEFQ-RQZHXJHFSA-N
• INCHI: 1S/C27H31NO3/c1-28(2)18-20-31-25-16-12-23(13-17-25)27(22-10-14-24(30)15-11-22)26(9-6-19-29)21-7-4-3-5-8-21/h3-5,7-8,10-17,29-30H,6,9,18-20H2,1-2H3/b27-26-
• Isómeros SMILES: CN(C)CCOC1=CC=C(C=C1)/C(=C(/CCCO)\C2=CC=CC=C2)/C3=CC=C(C=C3)O
• Términos de entrada MeSH: GSK5182
• Peso molecular: 417.54
• Reaxy-Rn: 10296282
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10296282&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Diphenylmethanes Phenoxy compounds Phenol ethers Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Trialkylamines Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Diphenylmethane - Phenoxy compound - Phenol ether - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Ether - Organic oxygen compound - Primary alcohol - Amine - Alcohol - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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

Objetivos asociados (humanos)

ESRRG Tchem Estrogen-related receptor gamma (3 Activities)

Discover Target: ESRRG

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ESR1 Tclin Estrogen receptor (1 Activities)

Discover Target: ESR1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

ESRRA Tchem Estrogen-related receptor alpha (573 Activities)

Discover Target: ESRRA

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

ESRRB Tchem Estrogen-related receptor beta (173 Activities)

Discover Target: ESRRB

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

ESRRG Tchem Estrogen-related receptor gamma (587 Activities)

Discover Target: ESRRG

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

U2OS (164939 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 84 mg/mL (201.17 mM); Ethanol: 84 mg/mL (201.17 mM); Water: Insoluble
• DMSO (mg/ml) Solubilidad máxima: 84
• DMSO (mM) Solubilidad máxima: 201.178330219859
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 417.500 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 417.23 Da
• Monoisotopic Mass: 417.23 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 525.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1