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

CAS: 1451255-59-6 Cat. No.: K412362 분자식: C₂₁H₁₈FNO₇S 분자량: 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

개요

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

동의어

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

사양 및 순도

≥99%

생화학 및 생리적 메커니즘

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.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥99%

이름과 식별자

• Pubchem Sid: 528765034
• 정식 스마일: 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
• 이성체 SMILES: C1=CC(=CC(=C1)S(=O)(=O)NC2=CC(=C(C=C2)C(=O)OCCO)O)C3=C(C=CC(=C3)F)O
• 분자량: 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
    • 분류 Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 7 mg/mL (15.64 mM); Water: Insoluble; Ethanol: Insoluble
• 분자량: 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