CeMMEC13 - ≥99% , CAS No.1790895-25-8

CAS: 1790895-25-8 Cat. No.: C413974 Fórmula: C₁₉H₁₆N₂O₄ Peso molecular: 336.34 Número CE: 110-843-7

GRADE & PURITY ≥99%

Synonyms

N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,2-dihydro-1-methyl-2-oxo-4-quinolinecarboxamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

CeMMEC13 CeMMEC13 is an isoquinolinone that selectively inhibits the second bromodomain of TAF1 (IC50 = 2.1 µM).

Targets

TAF1 (Cell-free assay) 2.1 μM

Specifications

Sinónimos

N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,2-dihydro-1-methyl-2-oxo-4-quinolinecarboxamide

Especificações e pureza

≥99%

Mecanismos bioquímicos e fisiológicos

CeMMEC13 is an isoquinolinone that selectively inhibits the second bromodomain of TAF1 (IC50 = 2.1 µM).

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.

Pureza

≥99%

Propriedades do produto

• ALogP: 1.989
• hba_count: 4
• Contagem HBD: 1
• Ligação rotativa: 2

Nomes e identificadores

• Pubchem Sid: 488202628
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202628
• Sorrisos canónicos: CN1C2=CC=CC=C2C(=CC1=O)C(=O)NC3=CC4=C(C=C3)OCCO4
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-2-oxoquinoline-4-carboxamide
• InChIKey: NXKBPGZQDHACPZ-UHFFFAOYSA-N
• INCHI: 1S/C19H16N2O4/c1-21-15-5-3-2-4-13(15)14(11-18(21)22)19(23)20-12-6-7-16-17(10-12)25-9-8-24-16/h2-7,10-11H,8-9H2,1H3,(H,20,23)
• SMILES isoméricas: CN1C2=CC=CC=C2C(=CC1=O)C(=O)NC3=CC4=C(C=C3)OCCO4
• Peso molecular: 336.34
• Reaxy-Rn: 31684636
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31684636&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Quinolines and derivatives
      • Subclass Quinoline carboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Quinolines and derivatives
• Subclass: Quinoline carboxamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline carboxamides
• Alternative Parents: Hydroquinolones Benzo-1,4-dioxanes Hydroquinolines Pyridinecarboxylic acids and derivatives Alkyl aryl ethers Pyridinones Para dioxins Benzenoids Heteroaromatic compounds Secondary carboxylic acid amides Lactams Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-4-carboxamide - Dihydroquinolone - Benzo-1,4-dioxane - Benzodioxane - Dihydroquinoline - Pyridine carboxylic acid or derivatives - Alkyl aryl ether - Pyridinone - Benzenoid - Pyridine - Para-dioxin - Heteroaromatic compound - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Oxacycle - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as quinoline carboxamides. These are quinolines in which the quinoline ring system is substituted by one or more carboxamide groups.
• 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: Solubility (25°C) In vitro DMSO: 67 mg/mL (199.2 mM); Ethanol: 6 mg/mL (17.83 mM); Water: Insoluble
• DMSO (mg/mL) Solubilidade máxima: 67
• DMSO (mM) Solubilidade máxima: 199.2031873
• Água (mg/mL) Solubilidade máxima: ＜1
• Peso molecular: 336.300 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 336.111 Da
• Monoisotopic Mass: 336.111 Da
• Topological Polar Surface Area: 67.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 576.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). 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 1790895-25-8, the molecular formula is C19H16N2O4, and the molecular weight is 336.34 g/mol. InChIKey NXKBPGZQDHACPZ-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.