KPLH1130 - ≥98% , CAS No.906669-07-6

CAS: 906669-07-6 Cat. No.: K412822 Molecular Weight: 283.28

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

KPLH1130 is a specific pyruvate dehydrogenase kinase (PDK) inhibitor, blocks macrophage polarization and attenuates proinflammatory responses. KPLH1130 improves glucose tolerance in HFD-fed mice.

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

KPLH1130 is a specific inhibitor of pyruvate dehydrogenase kinase (PDK) that blocks macrophage polarization and attenuates proinflammatory responses.

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.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)N2C(=NNC2=O)C3=C(C=C(C=C3)O)O
• IUPAC Name: 3-(2,4-dihydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
• InChIKey: UUTBMTOBGXJTLN-UHFFFAOYSA-N
• INCHI: 1S/C15H13N3O3/c1-9-2-4-10(5-3-9)18-14(16-17-15(18)21)12-7-6-11(19)8-13(12)20/h2-8,19-20H,1H3,(H,17,21)
• Molecular Weight: 283.28
• Reaxy-Rn: 29178072
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29178072&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Triazoles
        • Level5 Triazolones
          • Level6 Aryl 1,2,4-triazolones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Triazolones
• Direct Parent: Aryl 1,2,4-triazolones
• Alternative Parents: Phenyl-1,2,4-triazoles 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Heteroaromatic compounds Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl 1,2,4-triazol-3-one - Phenyl-1,2,4-triazole - Phenyltriazole - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Carbonic acid derivative - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl 1,2,4-triazolones. These are aromatic heterocyclic compounds containing a 1,2,4-triazolone moiety that is substituted at the 5-position with an aryl group.
• 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

Chemical and Physical Properties

• Molecular Weight: 283.280 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 283.096 Da
• Monoisotopic Mass: 283.096 Da
• Topological Polar Surface Area: 85.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 432.000
• 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