JH 295 - ≥98%(HPLC) , CAS No.1311143-71-1

CAS: 1311143-71-1 Cat. No.: J287640 Fórmula: C₁₈H₁₆N₄O₂ Peso molecular: 320.35 PubChem CID: 53262909

GRADE & PURITY ≥98%(HPLC)

Synonyms

N-[(3Z)-3-[(2-Ethyl-4-methyl-1H-imidazol-5-yl)methylene]-2,3-dihydro-2-oxo-1H-indol-5-yl]-2-propynamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

N-[(3Z)-3-[(2-Ethyl-4-methyl-1H-imidazol-5-yl)methylene]-2,3-dihydro-2-oxo-1H-indol-5-yl]-2-propynamide

Especificaciones y pureza

≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Irreversible Nek2 inhibitor (IC50=770 nM). Inhibits Nek2 via alkylation of residue Cys22. Displays 5-fold selectivity for Nek2 over Cdk1. Exhibits no significant effect on Aurora B or Plk1 kinases, bipolar spindle assembly or spindle assembly checkpoint.

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.

Pureza

≥98%(HPLC)

Nombres e identificadores

Sonrisas canónicas

CCC1=NC(=C(N1)C)C=C2C3=C(C=CC(=C3)NC(=O)C#C)NC2=O

IUPAC Name

N-[(3Z)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-5-yl]prop-2-ynamide

InChIKey

ORKOHXAJFGRZCL-LCYFTJDESA-N

INCHI

1S/C18H16N4O2/c1-4-16-19-10(3)15(21-16)9-13-12-8-11(20-17(23)5-2)6-7-14(12)22-18(13)24/h2,6-9H,4H2,1,3H3,(H,19,21)(H,20,23)(H,22,24)/b13-9-

Isómeros SMILES

CCC1=NC(=C(N1)C)/C=C\2/C3=C(C=CC(=C3)NC(=O)C#C)NC2=O

PubChem CID

53262909

Peso molecular

320.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: N-arylamides 2,4,5-trisubstituted imidazoles Benzenoids Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Acetylides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - 2,4,5-trisubstituted-imidazole - Trisubstituted imidazole - N-arylamide - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Carboxamide group - Lactam - Secondary carboxylic acid amide - Acetylide - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
• 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)

PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

Discover Target: PLK1

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

NEK2 Tchem Serine/threonine-protein kinase NEK2 (3514 Activities)

Discover Target: NEK2

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

A549 (127892 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 32.03, Max Conc. mM: 100
• Peso molecular: 320.300 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 320.127 Da
• Monoisotopic Mass: 320.127 Da
• Topological Polar Surface Area: 86.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 605.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Preguntas frecuentes

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 1311143-71-1, the molecular formula is C18H16N4O2, and the molecular weight is 320.35 g/mol. InChIKey ORKOHXAJFGRZCL-LCYFTJDESA-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.