KY-226 - ≥97% , CAS No.1621673-53-7

CAS: 1621673-53-7 Cat. No.: K412198 Formule: C₂₇H₃₁NO₃S₂ Poids moléculaire: 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

Synonymes

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

Spécifications et pureté

≥97%

Mécanismes biochimiques et physiologiques

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,

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥97%

Propriétés du produit

• ALogP: 6.504
• hba_count: 3
• Nombre de HBD: 1
• Liaison rotative: 12

Noms et identifiants

• Pubchem Sid: 504772397
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772397
• Sourires canoniques: 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)
• Isomères SMILES: CCCCCCS(=O)(=O)NC(=O)C1=CC=C(C=C1)CSCC2=CC=C(C=C2)C3=CC=CC=C3
• Poids moléculaire: 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
    • Classe Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: 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) Solubilité maximale: 96
• DMSO (mM) Solubilité maximale: 199.306579193224
• Eau (mg/mL) Solubilité maximale: ＜1
• Poids moléculaire: 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1621673-53-7, the molecular formula is C27H31NO3S2, and the molecular weight is 481.67 g/mol. InChIKey MKXMABKUVSOEJF-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.