ESI 05 - ≥98%(HPLC) , CAS No.5184-64-5

CAS: 5184-64-5 Cat. No.: E288894 Formula: C₁₆H₁₈O₂S Molecular Weight: 274.38

GRADE & PURITY ≥98%(HPLC)

Synonyms

mesityl (4-methylphenyl) sulfone|1,3,5-Trimethyl-2-tosylbenzene|1,3,5-trimethyl-2-(4-methylphenyl)sulfonylbenzene|1,3,5-Trimethyl-2-[(4-methylphenyl)sulfonyl]benzene|1,3,5-trimethyl-2-(p-tolylsulfonyl)benzene|1,3,5-Trimethyl-2-(Toluene-4-Sulfonyl)-Benzene|MESITYL P-TOLYL SULFONE|1,3,5-TRIMETHYL-2-(4-METHYLBENZENESULFONYL)BENZENE|2,4,4',6-Tetramethyldiphenylsulfone|ESI-05|ESI 05

Storage

Room temperature

Shipped In

Normal

Overview

Application

ESI-05 has been used to study the effect of protein exchange directly activated by cAMP 2 on traumatic brain injury.

Specifications

Synonyms

mesityl (4-methylphenyl) sulfone | 1,3,5-Trimethyl-2-tosylbenzene | 1,3,5-trimethyl-2-(4-methylphenyl)sulfonylbenzene | 1,3,5-Trimethyl-2-[(4-methylphenyl)sulfonyl]benzene | 1,3,5-trimethyl-2-(p-tolylsulfonyl)benzene | 1,3,5-Trimethyl-2-(Toluene-4-Sulfonyl)-Benzene | MESITYL P-TOLYL SULFONE | 1,3,5-TRIMETHYL-2-(4-METHYLBENZENESULFONYL)BEN Show more

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

EPAC2 inhibitor. Inhibits cAMP binding to EPAC2 and cAMP mediated EPAC2 guanine nucleotide exchange factor (GEF) activity (IC50= 0.4 μM).

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥98%(HPLC)

Names and Identifiers

Pubchem Sid

504758254

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504758254

Canonical Smiles

CC1=CC=C(C=C1)S(=O)(=O)C2=C(C=C(C=C2C)C)C

IUPAC Name

1,3,5-trimethyl-2-(4-methylphenyl)sulfonylbenzene

InChIKey

CGPHOZWFSFNOEQ-UHFFFAOYSA-N

INCHI

1S/C16H18O2S/c1-11-5-7-15(8-6-11)19(17,18)16-13(3)9-12(2)10-14(16)4/h5-10H,1-4H3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)C2=C(C=C(C=C2C)C)C

Molecular Weight

274.38

Reaxy-Rn

2216684

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2216684&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Tosyl compounds
• Alternative Parents: Benzenesulfonyl compounds Sulfones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tosyl compound - Benzenesulfonyl group - Sulfonyl - Sulfone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tosyl compounds. These are organosulfur compounds containing a tosyl group, with the general formula CH3C6H4S(O2)R (R = any atom).
• 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

Associated Targets(Human)

RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (2 Activities)

Discover Target: RAPGEF4

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

RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)

Discover Target: RAPGEF3

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

RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)

Discover Target: RAPGEF4

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 27.44, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 27.44, Max Conc. mM: 100
• Molecular Weight: 274.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 274.103 Da
• Monoisotopic Mass: 274.103 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 375.000
• 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