PKM2-IN-1 - ≥98% , CAS No.94164-88-2

CAS: 94164-88-2 Cat. No.: P414083 Peso molecular: 345.48 PubChem CID: 131698387

GRADE & PURITY ≥98%

Synonyms

1-​Piperidinecarbodithi​oic acid,(1,​4-​dihydro-​3-​methyl-​1,​4-​dioxo-​2-​naphthalenyl)​methyl ester | PKM2 inhibitor | compound 3k | (3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)methyl piperidine-1-carbodithioate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Information

PKM2 inhibitor(compound 3k) PKM2 inhibitor(Compound 3K) displays PKM2 inhibitory activity with the IC50 value of 2.95 μM. The IC50 value for PKM1 is 4-5-fold higher than that for PKM2.

Targets

PKM2 (Cell-free assay) 2.95 μM

In vitro

The well performing compound 3k shows nanomolar antiproliferative activity toward a series of cancer cell lines with high expression of PKM2 including HCT116, Hela and H1299 with IC50 values ranging from 0.18-1.56 μM. Moreover, compound 3k exhibits more cytotoxicity on cancer cells than normal cells.

Cell Research(from reference)

Cell lines：HCT116, Hela, H1299, BEAS-2B 

Concentrations：0.078, 0.156, 0.313, 0.625 μM 

Incubation Time：48 h 

Specifications

Sinónimos

1-​Piperidinecarbodithi​oic acid, (1, ​4-​dihydro-​3-​methyl-​1, ​4-​dioxo-​2-​naphthalenyl)​methyl ester | PKM2 inhibitor | compound 3k | (3-Methyl-1, 4-dioxo-1, 4-dihydronaphthalen-2-yl)methyl piperidine-1-carbodithioate

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

PKM2 inhibitor(Compound 3K) displays PKM2 inhibitory activity with the IC50 value of 2.95 μM. The IC50 value for PKM1 is 4-5-fold higher than that for PKM2.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504773088
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773088
• Sonrisas canónicas: CC1=C(C(=O)C2=CC=CC=C2C1=O)CSC(=S)N3CCCCC3
• IUPAC Name: (3-methyl-1,4-dioxonaphthalen-2-yl)methyl piperidine-1-carbodithioate
• InChIKey: STAFOGVMELKGRI-UHFFFAOYSA-N
• INCHI: 1S/C18H19NO2S2/c1-12-15(11-23-18(22)19-9-5-2-6-10-19)17(21)14-8-4-3-7-13(14)16(12)20/h3-4,7-8H,2,5-6,9-11H2,1H3
• Isómeros SMILES: CC1=C(C(=O)C2=CC=CC=C2C1=O)CSC(=S)N3CCCCC3
• PubChem CID: 131698387
• Peso molecular: 345.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Naphthalenes
      • Subclass Naphthoquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Naphthalenes
• Subclass: Naphthoquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthoquinones
• Alternative Parents: Quinones Aryl ketones Piperidines Dithiocarbamic acid esters Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthoquinone - Aryl ketone - Quinone - Piperidine - Dithiocarbamic acid ester - Ketone - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).
• 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

Objetivos asociados (humanos)

NCI-H1299 (3248 Activities)

Explore this target

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

HCT-116 (91556 Activities)

Explore this target

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

HeLa (62764 Activities)

Explore this target

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

Objetivos asociados (no humanos)

Pkm Pyruvate kinase isozymes M1/M2 (66 Activities)

Discover Target: Pkm

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

Pklr Pyruvate kinase isozymes R/L (113 Activities)

Discover Target: Pklr

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 6 mg/mL (17.36 mM); Water: Insoluble; Ethanol: Insoluble
• Peso molecular: 345.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 345.086 Da
• Monoisotopic Mass: 345.086 Da
• Topological Polar Surface Area: 94.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 549.000
• 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