NH-3 - Moligand™ , Antagonist of Thyroid hormone receptor-α;Antagonist of Thyroid hormone receptor-β, CAS No.N612290, Antagonist of Thyroid hormone receptor-α;Antagonist of Thyroid hormone receptor-β

CAS: N612290 Cat. No.: N612290 PubChem CID: 10027822

GRADE & PURITY Moligand™

Synonyms

BDBM18885 | GTPL2633 | Acetic acid, (4-((4-hydroxy-3-(1-methylethyl)-5-((4-nitrophenyl)ethynyl)phenyl)methyl)-3,5-dimethylphenoxy)- | EX-A6701 | UNII-54KY638G8W | 54KY638G8W | 2-[4-[[4-hydroxy-3-[2-(4-nitrophenyl)ethynyl]-5-propan-2-ylphenyl]methyl]-3,5-d

Storage

Room temperature

Specifications

同義語

BDBM18885 | GTPL2633 | Acetic acid, (4-((4-hydroxy-3-(1-methylethyl)-5-((4-nitrophenyl)ethynyl)phenyl)methyl)-3,5-dimethylphenoxy)- | EX-A6701 | UNII-54KY638G8W | 54KY638G8W | 2-[4-[[4-hydroxy-3-[2-(4-nitrophenyl)ethynyl]-5-propan-2-ylphenyl]methyl]-3,5-d

仕様と純度

Moligand™

保管条件

Room temperature

等級

Moligand™

アクションタイプ

ANTAGONIST

作用メカニズム

Antagonist of Thyroid hormone receptor-α;Antagonist of Thyroid hormone receptor-β

名前と識別子

カノニカル・スマイル

OC(=O)COc1cc(C)c(c(c1)C)Cc1cc(C(C)C)c(c(c1)C#Cc1ccc(cc1)[N+](=O)[O-])O

IUPAC Name

2-[4-[[4-hydroxy-3-[2-(4-nitrophenyl)ethynyl]-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid

InChIKey

IXMROOKFPWGDGF-UHFFFAOYSA-N

INCHI

1S/C28H27NO6/c1-17(2)25-14-21(15-26-18(3)11-24(12-19(26)4)35-16-27(30)31)13-22(28(25)32)8-5-20-6-9-23(10-7-20)29(33)34/h6-7,9-14,17,32H,15-16H2,1-4H3,(H,30,31)

異性体SMILES

CC1=CC(=CC(=C1CC2=CC(=C(C(=C2)C(C)C)O)C#CC3=CC=C(C=C3)[N+](=O)[O-])C)OCC(=O)O

PubChem CID

10027822

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenoxyacetic acid derivatives Phenylpropanes Cumenes Nitrobenzenes m-Xylenes Phenoxy compounds Phenol ethers Nitroaromatic compounds Alkyl aryl ethers Phenols Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic oxoazanium compounds Carbonyl compounds Hydrocarbon derivatives Organic salts Organonitrogen compounds Organic oxides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Phenoxyacetate - Cumene - Nitrobenzene - Phenylpropane - Phenoxy compound - Nitroaromatic compound - M-xylene - Xylene - Phenol ether - Alkyl aryl ether - Phenol - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic nitrogen compound - Organic salt - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Carbonyl group - Organic cation - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

関連ターゲット（人間）

THRA Tclin Thyroid hormone receptor alpha (2 Activities)

Discover Target: THRA

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

THRB Tclin Thyroid hormone receptor beta (2 Activities)

Discover Target: THRB

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

THRA Tclin Thyroid hormone receptor alpha (894 Activities)

Discover Target: THRA

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

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 473.500 g/mol
• XLogP3: 6.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 473.184 Da
• Monoisotopic Mass: 473.184 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 774.000
• 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