KY-226 - ≥97% , CAS No.1621673-53-7

CAS: 1621673-53-7 Cat. No.: K412198 Molecular Weight: 481.67

GRADE & PURITY ≥97%

Synonyms

Benzamide,4-​[[([1,​1'-​biphenyl]​-​4-​ylmethyl)​thio]​methyl]​-​N-​(hexylsulfonyl)​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Benzamide, 4-​[[([1, ​1'-​biphenyl]​-​4-​ylmethyl)​thio]​methyl]​-​N-​(hexylsulfonyl)​-

Specifications & Purity

≥97%

Biochemical and Physiological Mechanisms

KY-226 is a potent, selective, orally active and allosteric inhibitor of protein tyrosine phosphatase 1B (PTP1B) with IC50 of 0.28 μM for human PTP1B activity. KY-226 exerts anti-diabetic and anti-obesity effects by enhancing insulin and leptin signaling,

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Product Properties

• ALogP: 6.504
• hba_count: 3
• HBD Count: 1
• Rotatable Bond: 12

Names and Identifiers

• Pubchem Sid: 504772397
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772397
• Canonical Smiles: CCCCCCS(=O)(=O)NC(=O)C1=CC=C(C=C1)CSCC2=CC=C(C=C2)C3=CC=CC=C3
• IUPAC Name: N-hexylsulfonyl-4-[(4-phenylphenyl)methylsulfanylmethyl]benzamide
• InChIKey: MKXMABKUVSOEJF-UHFFFAOYSA-N
• INCHI: 1S/C27H31NO3S2/c1-2-3-4-8-19-33(30,31)28-27(29)26-17-13-23(14-18-26)21-32-20-22-11-15-25(16-12-22)24-9-6-5-7-10-24/h5-7,9-18H,2-4,8,19-21H2,1H3,(H,28,29)
• Isomeric SMILES: CCCCCCS(=O)(=O)NC(=O)C1=CC=C(C=C1)CSCC2=CC=C(C=C2)C3=CC=CC=C3
• Molecular Weight: 481.67
• Reaxy-Rn: 27831831
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27831831&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Benzoic acids and derivatives Benzoyl derivatives Organosulfonic acids and derivatives Aminosulfonyl compounds Sulfenyl compounds Dialkylthioethers Carboxylic acids and derivatives Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Benzoic acid or derivatives - Benzoyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Carboxylic acid derivative - Dialkylthioether - Sulfenyl compound - Thioether - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 96 mg/mL (199.3 mM); Ethanol: 1.5 mg/mL (3.11 mM); Water: Insoluble
• DMSO(mg / mL) Max Solubility: 96
• DMSO(mM) Max Solubility: 199.306579193224
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 481.700 g/mol
• XLogP3: 6.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 12
• Exact Mass: 481.175 Da
• Monoisotopic Mass: 481.175 Da
• Topological Polar Surface Area: 96.900 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 653.000
• 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