Esonarimod , CAS No.101973-77-7

CAS: 101973-77-7 Cat. No.: E412310 分子式: C₁₄H₁₆O₄S 分子量: 280.34

Synonyms

Tox21_113282 | Phosphonic acid,P-methyl-, bis(1-methylethyl) ester | GLXC-25687 | L000225 | NCGC00182987-01 | DTXCID6028731 | Esonarimod (JAN/INN) | (+/-)-3-MERCAPTO-2-(P-METHYLPHENACYL)PROPIONIC ACID ACETATE | 2-Acetylthiomethyl-3-(4-methylbenzoyl)propio

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

Esonarimod (KE-298) is an antirheumatic drug.

Specifications

同義語

Tox21_113282 | Phosphonic acid,P-methyl-, bis(1-methylethyl) ester | GLXC-25687 | L000225 | NCGC00182987-01 | DTXCID6028731 | Esonarimod (JAN/INN) | (+/-)-3-MERCAPTO-2-(P-METHYLPHENACYL)PROPIONIC ACID ACETATE | 2-Acetylthiomethyl-3-(4-methylbenzoyl)propio

生化学的・生理学的メカニズム

Esonarimod (KE-298) is an antirheumatic drug.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

名前と識別子

カノニカル・スマイル

CC1=CC=C(C=C1)C(=O)CC(CSC(=O)C)C(=O)O

IUPAC Name

2-(acetylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoic acid

InChIKey

YRSSFEUQNAXQMX-UHFFFAOYSA-N

INCHI

1S/C14H16O4S/c1-9-3-5-11(6-4-9)13(16)7-12(14(17)18)8-19-10(2)15/h3-6,12H,7-8H2,1-2H3,(H,17,18)

異性体SMILES

CC1=CC=C(C=C1)C(=O)CC(CSC(=O)C)C(=O)O

分子量

280.34

Reaxy-Rn

5439717

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5439717&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Gamma-keto acids and derivatives Benzoyl derivatives Aryl alkyl ketones Toluenes Thioesters Carbothioic S-esters Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Benzoyl - Aryl alkyl ketone - Gamma-keto acid - Toluene - Monocyclic benzene moiety - Benzenoid - Keto acid - Carbothioic s-ester - Thiocarboxylic acid ester - Sulfenyl compound - Carboxylic acid derivative - Carboxylic acid - Thiocarboxylic acid or derivatives - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organosulfur compound - Organic oxide - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl 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

関連ターゲット（非人間）

Galc Galactocerebrosidase (11 Activities)

Discover Target: Galc

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: 280.340 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 280.077 Da
• Monoisotopic Mass: 280.077 Da
• Topological Polar Surface Area: 96.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 345.000
• 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