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CMGC:Containing CDK, MAPK, GSK3, CLK families
Esonarimod , CAS No.101973-77-7

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Esonarimod , CAS No.101973-77-7

COA

Cas Number: 101973-77-7
Molecular Weight: 280.34
PubChem CID: 127998

In stock

Item Number

E412310

Grouped product items
SKU	Size	Availability	Price	Qty
E412310-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$150.90
E412310-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$678.90

Basic Description

Synonyms	Esonarimod \| 101973-77-7 \| KE-298 \| 2-Acetylthiomethyl-3-(4-methylbenzoyl)propionic acid \| Esonarimod [INN] \| Esonarimod KE-298 \| PF4079THQO \| DTXSID9048805 \| NCGC00182987-01 \| Benzenebutanoic acid, alpha-((acetylthio)methyl)-4-methyl-gamma-oxo- \| Benzenebutanoic acid, a-[(a
Biochemical and Physiological Mechanisms	Esonarimod (KE-298) is an antirheumatic drug.
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	Information Esonarimod (KE-298) is an antirheumatic drug.

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	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
Description	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
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

Associated Targets(non-human)

Galc Galactocerebrosidase (11 Activities)

Discover Target: Galc

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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	2-(acetylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoic acid
INCHI	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)
InChIKey	YRSSFEUQNAXQMX-UHFFFAOYSA-N
Smiles	CC1=CC=C(C=C1)C(=O)CC(CSC(=O)C)C(=O)O
Isomeric SMILES	CC1=CC=C(C=C1)C(=O)CC(CSC(=O)C)C(=O)O
Molecular Weight	280.34
Reaxy-Rn	5439717
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5439717&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	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 Å²
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

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