KAN0438757 - ≥99% , CAS No.1451255-59-6

CAS: 1451255-59-6 Cat. No.: K412362 Formule: C₂₁H₁₈FNO₇S Poids moléculaire: 447.43

GRADE & PURITY ≥99%

Synonyms

Benzoic acid,4-​[[(5'-​fluoro-​2'-​hydroxy[1,​1'-​biphenyl]​-​3-​yl)​sulfonyl]​amino]​-​2-​hydroxy-​,2-​hydroxyethyl ester

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Information

KAN0438757 KAN0438757 is a potent and selective inhibitor of the metabolic kinase PFKFB3 (6-Phosphofructo-2-Kinase/Fructose-2,6-Biphosphatase 3) with IC50 of 0.19 μM and 3.6 μM for PFKFB3 and PFKFB4, respectively.

Targets

PFKFB3 (Cell-free assay); PFKFB4 (Cell-free assay) 0.19 μM; 3.6 μM

Specifications

Synonymes

Benzoic acid,4-​[[(5'-​fluoro-​2'-​hydroxy[1,​1'-​biphenyl]​-​3-​yl)​sulfonyl]​amino]​-​2-​hydroxy-​,2-​hydroxyethyl ester

Spécifications et pureté

≥99%

Mécanismes biochimiques et physiologiques

KAN0438757 is a potent and selective inhibitor of the metabolic kinase PFKFB3 (6-Phosphofructo-2-Kinase/Fructose-2,6-Biphosphatase 3) with IC50 of 0.19 μM and 3.6 μM for PFKFB3 and PFKFB4, respectively.

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.

Type d'action

INHIBITOR

Pureté

≥99%

Noms et identifiants

• Pubchem Sid: 528765034
• Sourires canoniques: C1=CC(=CC(=C1)S(=O)(=O)NC2=CC(=C(C=C2)C(=O)OCCO)O)C3=C(C=CC(=C3)F)O
• IUPAC Name: 2-hydroxyethyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylamino]-2-hydroxybenzoate
• InChIKey: QRDFCYMUXHUTCS-UHFFFAOYSA-N
• INCHI: 1S/C21H18FNO7S/c22-14-4-7-19(25)18(11-14)13-2-1-3-16(10-13)31(28,29)23-15-5-6-17(20(26)12-15)21(27)30-9-8-24/h1-7,10-12,23-26H,8-9H2
• Isomères SMILES: C1=CC(=CC(=C1)S(=O)(=O)NC2=CC(=C(C=C2)C(=O)OCCO)O)C3=C(C=CC(=C3)F)O
• Poids moléculaire: 447.43
• Reaxy-Rn: 27216017
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27216017&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: o-Hydroxybenzoic acid esters Sulfanilides Salicylic acid and derivatives Benzenesulfonamides Benzenesulfonyl compounds P-fluorophenols Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Fluorobenzenes Organosulfonamides Aryl fluorides Vinylogous acids Aminosulfonyl compounds Carboxylic acid esters Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds Primary alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - O-hydroxybenzoic acid ester - Salicylic acid or derivatives - Sulfanilide - Benzoate ester - Benzenesulfonamide - Benzenesulfonyl group - Benzoic acid or derivatives - 4-halophenol - Benzoyl - 4-fluorophenol - Fluorobenzene - Halobenzene - Phenol - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Aryl fluoride - Organosulfonic acid amide - Aryl halide - Vinylogous acid - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Primary alcohol - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - 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

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 7 mg/mL (15.64 mM); Water: Insoluble; Ethanol: Insoluble
• Poids moléculaire: 447.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 447.079 Da
• Monoisotopic Mass: 447.079 Da
• Topological Polar Surface Area: 142.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 700.000
• 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