Y 134 - Moligand™, ≥98%(HPLC) , CAS No.849662-80-2

CAS: 849662-80-2 Cat. No.: Y286556 Summenformel: C₂₈H₂₈N₂O₃S Molekulargewicht: 472.6 PubChem CID: 11784736

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

GTPL5430 | (6-hydroxy-2-(4-hydroxy-phenyl)benzo(b)thiophen-3-yl)-(4-(4-isopropylpiperazin-1-yl)-phenyl)methanone | BRD-K94832621-001-01-5 | HMS3413P21 | [6-Hydroxy-2-(4-hydroxy-phenyl)-benzo[b]thiophen-3-yl]-[4-(4-isopropyl-piperazin-1-yl)-phenyl]-methano

Storage

Lagerung bei -20°C, getrocknet

Shipped In

Eistruhe + Eispads

Übersicht

Y134 ist ein Östrogenrezeptor-Inhibitor, der selektiv und oral aktiv ist und eine starke antagonistische Aktivität gegen ERα und Erβ mit Ki von 0,09 nM bzw. 11,31 nM aufweist. Die Selektivität von Y134 für ERα ist 121,1 mal höher als die für ERβ. Y134 hemmte die Proliferation von ER-positiven menschlichen Brustkrebszellen, die durch Östrogen stimuliert wurden.

Specifications

Synonyme

GTPL5430 | (6-hydroxy-2-(4-hydroxy-phenyl)benzo(b)thiophen-3-yl)-(4-(4-isopropylpiperazin-1-yl)-phenyl)methanone | BRD-K94832621-001-01-5 | HMS3413P21 | [6-Hydroxy-2-(4-hydroxy-phenyl)-benzo[b]thiophen-3-yl]-[4-(4-isopropyl-piperazin-1-yl)-phenyl]-methano

Spezifikationen & Reinheit

Moligand™, ≥98%(HPLC)

Biochemische und physiologische Mechanismen

Selektiver Östrogenrezeptor-Modulator (SERM), der Selektivität für ERα gegenüber ERβ (K-Werte sind 0,09 bzw. 11,31 nM) und keine Kreuzreaktivität mit Mineralocorticoid-, Glucocorticoid-, Androgen- und Progesteronrezeptoren aufweist. Wirkt als Agonist in

Storage

Lagerung bei -20°C, getrocknet

Verschickt in

Eistruhe + Eispads

Note

Moligand™

Aktionsart

ANTAGONIST

Reinheit

≥98%(HPLC)

Namen und Kennungen

• Pubchem Sid: 528768521
• Kanonisches Lächeln: CC(C)N1CCN(CC1)C2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O
• IUPAC Name: [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone
• InChIKey: LQEOPHGPHCWOAC-UHFFFAOYSA-N
• INCHI: 1S/C28H28N2O3S/c1-18(2)29-13-15-30(16-14-29)21-7-3-19(4-8-21)27(33)26-24-12-11-23(32)17-25(24)34-28(26)20-5-9-22(31)10-6-20/h3-12,17-18,31-32H,13-16H2,1-2H3
• Isomere SMILES: CC(C)N1CCN(CC1)C2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O
• PubChem CID: 11784736
• Molekulargewicht: 472.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Phenylpiperazines N-arylpiperazines 3-aroylthiophenes 1-benzothiophenes Thiophene carboxylic acids and derivatives Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines 1-hydroxy-2-unsubstituted benzenoids N-alkylpiperazines Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl-phenylketone - Phenylpiperazine - 3-aroylthiophene - N-arylpiperazine - Benzothiophene - 1-benzothiophene - Benzoyl - Tertiary aliphatic/aromatic amine - Thiophene carboxylic acid or derivatives - Aniline or substituted anilines - Dialkylarylamine - 1-hydroxy-2-unsubstituted benzenoid - Phenol - N-alkylpiperazine - Monocyclic benzene moiety - Benzenoid - Piperazine - 1,4-diazinane - Heteroaromatic compound - Thiophene - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organonitrogen compound - Amine - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and 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

Zugehörige Ziele (menschlich)

ESR1 Tclin Estrogen receptor (2 Activities)

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

ESR2 Tclin Estrogen receptor beta (2 Activities)

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

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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ESR2 Tclin Estrogen receptor beta (9272 Activities)

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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Zugehörige Ziele (nicht menschlich)

Hdac6 Histone deacetylase 6 (222 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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ESR1 Estrogen receptor (4 Activities)

Discover Target: ESR1

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SARS-CoV-2 (38078 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solvent:DMSO, Max Conc. mg/mL: 47.26, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 47.26, Max Conc. mM: 100
• Molekulargewicht: 472.600 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 472.182 Da
• Monoisotopic Mass: 472.182 Da
• Topological Polar Surface Area: 92.300 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 681.000
• 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: 1