AM 114 - ≥97%(HPLC) , CAS No.856849-35-9

CAS: 856849-35-9 Cat. No.: A287890 Fórmula: C₂₀H₂₁B₂NO₅ Peso molecular: 377.01

GRADE & PURITY ≥97%(HPLC)

Synonyms

3,5-Bis-[benzylidene-4-boronic acid]-1-methylpiperidin-4-one | [4-[(Z)-[(5Z)-5-[(4-boronophenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]phenyl]boronic acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

3,5-Bis-[benzylidene-4-boronic acid]-1-methylpiperidin-4-one | [4-[(Z)-[(5Z)-5-[(4-boronophenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]phenyl]boronic acid

Especificações e pureza

≥97%(HPLC)

Mecanismos bioquímicos e fisiológicos

Inhibitor of the chymotrypsin-like activity of the 20S proteasome (IC50~ 1μM). Displays anticancer activity; inhibits cell growth in human colon cancer HCT116 p53+/+ cells (IC50= 1.49μM).

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.

Tipo de ação

INHIBITOR

Pureza

≥97%(HPLC)

Nomes e identificadores

• Pubchem Sid: 528763079
• Sorrisos canónicos: B(C1=CC=C(C=C1)C=C2CN(CC(=CC3=CC=C(C=C3)B(O)O)C2=O)C)(O)O
• IUPAC Name: [4-[(E)-[(5E)-5-[(4-boronophenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]phenyl]boronic acid
• InChIKey: SRPIKXGUPAKTIZ-OTYYAQKOSA-N
• INCHI: 1S/C20H21B2NO5/c1-23-12-16(10-14-2-6-18(7-3-14)21(25)26)20(24)17(13-23)11-15-4-8-19(9-5-15)22(27)28/h2-11,25-28H,12-13H2,1H3/b16-10+,17-11+
• SMILES isoméricas: B(O)(O)C1=CC=C(C=C1)/C=C\2/C(=O)/C(=C/C3=CC=C(C=C3)B(O)O)/CN(C2)C
• Peso molecular: 377.01
• Reaxy-Rn: 10723107
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10723107&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Piperidines
      • Subclass Piperidinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Piperidines
• Subclass: Piperidinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinones
• Alternative Parents: Benzene and substituted derivatives Trialkylamines Cyclic ketones Boronic acids Organic metalloid salts Azacyclic compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Piperidinone - Monocyclic benzene moiety - Benzenoid - Boronic acid derivative - Boronic acid - Ketone - Tertiary amine - Cyclic ketone - Tertiary aliphatic amine - Azacycle - Organic metalloid salt - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as piperidinones. These are compounds containing a piperidine ring which bears a ketone.
• 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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 3.77, Max Conc. mM: 10
• Peso molecular: 377.000 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 377.161 Da
• Monoisotopic Mass: 377.161 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 556.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1

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