Axitirome , CAS No.156740-57-7

CAS: 156740-57-7 Cat. No.: A668108 分子式: C₂₅H₂₄FNO₆ 分子量: 453.5 PubChem CID: 166559

Synonyms

Axitirome|Cgs 26214|Cgs-26214|Ethyl (+-)-((4-(3-((4-fluorophenyl)hydroxymethyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate|Axitirome [USAN:INN]|AXITIROME [INN]|Axitirome (USAN/INN)|AXITIROME [USAN]|CGS26214|ethyl 2-[4-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate|Ethyl (+-)-4'-((alpha-(p-fluorophenyl)-alpha,4-dihydroxy-m-tolyl)oxy)-3',5'-dimethyloxanilate|ETHYL (+/-)-((4-(3-((4-FLUOROPHENYL)HYDROXYMETHYL)-4-HYDROXYPHENOXY)-3,5-DIMETHYLPHENYL)AMINO)OXOACETATE|ETHYL (+/-)-4'-((.ALPHA.-(P-FLUOROPHENYL)-.ALPHA.,4-DIHYDROXY-M-TOLYL)OXY)-3',5'-DIMETHYLOXANILATE|Ethyl (4-{3-[(4-fluorophenyl)(hydroxy)methyl]-4-hydroxyphenoxy}-3,5-dimethylanilino)(oxo)acetate|Ethyl 2-((4-(3-((4-fluorophenyl)(hydroxy)methyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)-2-oxoacetate|N-(4-{3-[(4-Fluoro-phenyl)-hydroxy-methyl]-4-hydroxy-phenoxy}-3,5-dimethyl-phenyl)-oxalamic acid ethyl ester

Storage

Room temperature

仕様

同義語

Axitirome | Cgs 26214 | Cgs-26214 | Ethyl (+-)-((4-(3-((4-fluorophenyl)hydroxymethyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)amino)oxoacetate | Axitirome [USAN:INN] | AXITIROME [INN] | Axitirome (USAN/INN) | AXITIROME [USAN] | CGS26214 | ethyl 2-[4-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate | Eth もっと見る

保管条件

Room temperature

製品の性質

ALogP

5.1

名前と識別子

カノニカル・スマイル

CCOC(=O)C(=O)NC1=CC(=C(C(=C1)C)OC2=CC(=C(C=C2)O)C(C3=CC=C(C=C3)F)O)C

IUPAC Name

ethyl 2-[4-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate

InChIKey

FUBBWDWIGBTUPQ-UHFFFAOYSA-N

INCHI

1S/C25H24FNO6/c1-4-32-25(31)24(30)27-18-11-14(2)23(15(3)12-18)33-19-9-10-21(28)20(13-19)22(29)16-5-7-17(26)8-6-16/h5-13,22,28-29H,4H2,1-3H3,(H,27,30)

異性体SMILES

CCOC(=O)C(=O)NC1=CC(=C(C(=C1)C)OC2=CC(=C(C=C2)O)C(C3=CC=C(C=C3)F)O)C

PubChem CID

166559

分子量

453.5

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: Diphenylethers Diarylethers Alpha amino acids and derivatives Anilides m-Xylenes Phenoxy compounds Phenol ethers N-arylamides 1-hydroxy-2-unsubstituted benzenoids Fluorobenzenes Aryl fluorides Secondary carboxylic acid amides Secondary alcohols Carboxylic acid esters Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Aromatic alcohols Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Diphenylether - Diaryl ether - Alpha-amino acid or derivatives - Anilide - M-xylene - Xylene - Phenoxy compound - N-arylamide - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Fluorobenzene - Halobenzene - Phenol - Aryl fluoride - Aryl halide - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Secondary alcohol - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organohalogen compound - Aromatic alcohol - Organic nitrogen compound - Alcohol - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxide - 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 (1 Activities)

Discover Target: THRA

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

THRB Tclin Thyroid hormone receptor beta (1 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: 453.500 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 453.159 Da
• Monoisotopic Mass: 453.159 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 643.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1