VER-246608 - Moligand™ , Inhibitor of pyruvate dehydrogenase kinase 1;Inhibitor of pyruvate dehydrogenase kinase 2;Inhibitor of pyruvate dehydrogenase kinase 3;Inhibitor of pyruvate dehydrogenase kinase 4, CAS No.V614731, Inhibitor of pyruvate dehydrogenase kinase 1;Inhibitor of pyruvate dehydrogenase kinase 2;Inhibitor of pyruvate dehydrogenase kinase 3;Inhibitor of pyruvate dehydrogenase kinase 4

CAS: V614731 Cat. No.: V614731 PubChem CID: 86280454

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Inhibitor of pyruvate dehydrogenase kinase 1;Inhibitor of pyruvate dehydrogenase kinase 2;Inhibitor of pyruvate dehydrogenase kinase 3;Inhibitor of pyruvate dehydrogenase kinase 4

Namen und Kennungen

• Kanonisches Lächeln: O=C(C(F)F)NCc1ccc(cc1)CN(C(=O)c1ccc(cc1O)O)c1ccc(cc1)c1nc(Cl)ncc1C
• IUPAC Name: N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-[[4-[[(2,2-difluoroacetyl)amino]methyl]phenyl]methyl]-2,4-dihydroxybenzamide
• InChIKey: LCGNLQSOSJFLKR-UHFFFAOYSA-N
• INCHI: 1S/C28H23ClF2N4O4/c1-16-13-33-28(29)34-24(16)19-6-8-20(9-7-19)35(27(39)22-11-10-21(36)12-23(22)37)15-18-4-2-17(3-5-18)14-32-26(38)25(30)31/h2-13,25,36-37H,14-15H2,1H3,(H,32,38)
• Isomere SMILES: CC1=CN=C(N=C1C2=CC=C(C=C2)N(CC3=CC=C(C=C3)CNC(=O)C(F)F)C(=O)C4=C(C=C(C=C4)O)O)Cl
• PubChem CID: 86280454

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Anilides
        • Ebene5 Aromatic anilides
          • Ebene6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Phenylpyrimidines Salicylamides Benzamides Resorcinols Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 2-halopyrimidines Aryl chlorides Vinylogous acids Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organonitrogen compounds Organic oxides Alkyl fluorides Organochlorides Organofluorides Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - 4-phenylpyrimidine - Salicylic acid or derivatives - Salicylamide - Benzamide - Benzoic acid or derivatives - Benzoyl - Resorcinol - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - 2-halopyrimidine - Halopyrimidine - Phenol - Aryl chloride - Aryl halide - Pyrimidine - Heteroaromatic compound - Vinylogous acid - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Alkyl halide - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

Zugehörige Ziele (menschlich)

PDK4 Tchem [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (2 Activities)

Discover Target: PDK4

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

PDK1 Tchem [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (4 Activities)

Discover Target: PDK1

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

PDK3 Tchem [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (2 Activities)

Discover Target: PDK3

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

HSP90AA1 Tchem Heat shock protein HSP 90-alpha (4115 Activities)

Discover Target: HSP90AA1

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

PDK3 Tchem Pyruvate dehydrogenase kinase isoform 3 (60 Activities)

Discover Target: PDK3

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

PDK4 Tchem Pyruvate dehydrogenase kinase isoform 4 (177 Activities)

Discover Target: PDK4

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

DU-145 (51482 Activities)

Explore this target

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

NCI-H1975 (4994 Activities)

Explore this target

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

PC-3 (62116 Activities)

Explore this target

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

NCI-H1299 (3248 Activities)

Explore this target

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

HSP90AA1 Tchem Heat shock protein HSP90 (3606 Activities)

Discover Target: HSP90AA1

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 553.000 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 552.138 Da
• Monoisotopic Mass: 552.138 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 810.000
• 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

Häufig gestellte Fragen

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

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

The CAS Number is V614731. InChIKey LCGNLQSOSJFLKR-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.