AZD7545 - Moligand™, ≥98% , Inhibitor of pyruvate dehydrogenase kinase 1;Inhibitor of pyruvate dehydrogenase kinase 2, CAS No.252017-04-2, Inhibitor of pyruvate dehydrogenase kinase 1;Inhibitor of pyruvate dehydrogenase kinase 2

CAS: 252017-04-2 Cat. No.: A413767 Fórmula: C₁₉H₁₈ClF₃N₂O₅S Peso molecular: 478.87

GRADE & PURITY Moligand™, ≥98%

Synonyms

CCG-269530 | NCGC00250391-07 | AZD-7547 | GTPL9362 | SCHEMBL6350247 | 4-{3-chloro-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamido]benzenesulfonyl}-N,N-dimethylbenzamide | NCGC00250391-01 | Benzamide, 4-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

AZD7545 AZD7545 is a potent PDHK inhibitor with IC50 of 36.8 nM and 6.4 nM for PDHK1 and PDHK2 , respectively. It failed to inhibit PDHK4 at higher concentrations(>10 nM), AZD7545 stimulates PDHK4 activity.

Targets

PDHK2 ; PDHK1 6.4 nM; 36.8 nM

In vitro

In the presence of recombinant human PDHK2, AZD7545 increases PDH activity with EC50 of 5.2 nM. In primary rat hepatocytes, AZD7545 increases PDH activity with EC50 of 105 nM. AZD7545 inhibits PDHK activity by disrupting the interactions between PDHK2 and the inner lipoyl-bearing domains (L2) of the dihydrolipoyl transacetylase component (E2) of PDC.

In vivo

In Wistar rats, AZD7545 increases the percentage of active PDH in the liver and skeletal muscle. In obese, insulin-resistant, Zucker rats, AZD7545 eliminates the postprandial elevation in blood glucose.

Specifications

Sinónimos

CCG-269530 | NCGC00250391-07 | AZD-7547 | GTPL9362 | SCHEMBL6350247 | 4-{3-chloro-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamido]benzenesulfonyl}-N,N-dimethylbenzamide | NCGC00250391-01 | Benzamide, 4-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2

Especificações e pureza

Moligand™, ≥98%

Mecanismos bioquímicos e fisiológicos

AZD7545 is a potent PDHK inhibitor with IC50 of 36.8 nM and 6.4 nM for PDHK1 and PDHK2, respectively. It failed to inhibit PDHK4 at higher concentrations(>10 nM), AZD7545 stimulates PDHK4 activity.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

INHIBITOR

Mecanismo de ação

Inhibitor of pyruvate dehydrogenase kinase 1;Inhibitor of pyruvate dehydrogenase kinase 2

Pureza

≥98%

Propriedades do produto

• ALogP: 2.913
• hba_count: 4
• Contagem HBD: 1
• Ligação rotativa: 6

Nomes e identificadores

• Pubchem Sid: 504768512
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768512
• Sorrisos canónicos: CC(C(=O)NC1=C(C=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N(C)C)Cl)(C(F)(F)F)O
• IUPAC Name: 4-[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]phenyl]sulfonyl-N,N-dimethylbenzamide
• InChIKey: DTDZLJHKVNTQGZ-GOSISDBHSA-N
• INCHI: 1S/C19H18ClF3N2O5S/c1-18(28,19(21,22)23)17(27)24-15-9-8-13(10-14(15)20)31(29,30)12-6-4-11(5-7-12)16(26)25(2)3/h4-10,28H,1-3H3,(H,24,27)/t18-/m1/s1
• SMILES isoméricas: C[C@@](C(=O)NC1=C(C=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N(C)C)Cl)(C(F)(F)F)O
• Peso molecular: 478.87
• Reaxy-Rn: 26263564
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26263564&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Anilides Benzenesulfonyl compounds Benzoyl derivatives N-arylamides Chlorobenzenes Aryl chlorides Tertiary carboxylic acid amides Tertiary alcohols Sulfones Fluorohydrins Secondary carboxylic acid amides Organopnictogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzamide - Benzenesulfonyl group - Anilide - Benzoyl - N-arylamide - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Tertiary carboxylic acid amide - Sulfone - Sulfonyl - Tertiary alcohol - Secondary carboxylic acid amide - Carboxamide group - Fluorohydrin - Halohydrin - Carboxylic acid derivative - Alcohol - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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

Alvos associados (humanos)

PDK1 Tchem [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (1 Activities)

Discover Target: PDK1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PDK2 Tchem [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (1 Activities)

Discover Target: PDK2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PDK2 Tchem Pyruvate dehydrogenase kinase isoform 2 (894 Activities)

Discover Target: PDK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PDK1 Tchem Pyruvate dehydrogenase kinase isoform 1 (2021 Activities)

Discover Target: PDK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A-375 (9258 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MCF7 (126967 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PC-3 (62116 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SH-SY5Y (11521 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A549 (127892 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HCT-116 (91556 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ABCB11 Tchem Bile salt export pump (2311 Activities)

Discover Target: ABCB11

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

L02 (4864 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Alvos associados (não humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 95 mg/mL (198.38 mM); Ethanol: 95 mg/mL (198.38 mM); Water: Insoluble
• DMSO (mg/mL) Solubilidade máxima: 95
• DMSO (mM) Solubilidade máxima: 198.3836949
• Água (mg/mL) Solubilidade máxima: ＜1
• Peso molecular: 478.900 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 478.058 Da
• Monoisotopic Mass: 478.058 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 778.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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