CeMMEC13 - ≥99% , CAS No.1790895-25-8

CAS: 1790895-25-8 Cat. No.: C413974 分子式: C₁₉H₁₆N₂O₄ 分子量: 336.34 EC番号: 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

概要

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

同義語

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

仕様と純度

≥99%

生化学的・生理学的メカニズム

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

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥99%

製品の性質

• ALogP: 1.989
• hba_count: 4
• HBD数: 1
• 回転可能な結合: 2

名前と識別子

• パブケム・シド: 488202628
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488202628
• カノニカル・スマイル: 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)
• 異性体SMILES: CN1C2=CC=CC=C2C(=CC1=O)C(=O)NC3=CC4=C(C=C3)OCCO4
• 分子量: 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
    • 分類 Quinolines and derivatives
      • Subclass Quinoline carboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro DMSO: 67 mg/mL (199.2 mM); Ethanol: 6 mg/mL (17.83 mM); Water: Insoluble
• DMSO（mg / mL） 最大溶解度: 67
• DMSO（mM） 最大溶解度: 199.2031873
• 水（mg / mL） 最大溶解度: ＜1
• 分子量: 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

よくある質問

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.