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

CAS: 849662-80-2 Cat. No.: Y286556 분자식: C₂₈H₂₈N₂O₃S 분자량: 472.6 PubChem CID: 11784736

등급 & 순도 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

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

개요

Y134 is an estrogen receptor inhibitor that is selective and orally active, exhibiting strong antagonist activity against ERα and Erβ with Ki of 0.09 nM and 11.31 nM, respectively. The selectivity of Y134 for ERα is 121.1 times higher than that for ERβ. Y134 inhibited the proliferation of ER positive human breast cancer cells stimulated by estrogen.

사양

동의어

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

사양 및 순도

Moligand™, ≥98%(HPLC)

생화학 및 생리적 메커니즘

Selective estrogen receptor modulator (SERM) that displays selectivity for ERαover ERβ(Kivalues are 0.09 and 11.31 nM respectively) and no cross-reactivity with mineralocorticoid, glucocorticoid, androgen and progesterone receptors. Acts as an agonist in

보관 조건

Store at -20°C,Desiccated

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

ANTAGONIST

순수함

≥98%(HPLC)

이름과 식별자

Pubchem Sid

528768521

정식 스마일

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

이성체 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

분자량

472.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

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

관련 대상(인간)

ESR1 Tclin Estrogen receptor (2 Activities)

Discover Target: ESR1

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

ESR2 Tclin Estrogen receptor beta (2 Activities)

Discover Target: ESR2

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

ESR2 Tclin Estrogen receptor beta (9272 Activities)

Discover Target: ESR2

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

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

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

Discover Target: MEN1

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

관련 대상(비인간)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

ESR1 Estrogen receptor (4 Activities)

Discover Target: ESR1

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

SARS-CoV-2 (38078 Activities)

Explore this target

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 47.26, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 47.26, Max Conc. mM: 100
• 분자량: 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