CeMMEC13 - ≥99% , CAS No.1790895-25-8

CAS: 1790895-25-8 Cat. No.: C413974 Molecular Weight: 336.34 EC Number: 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

Overview

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

Synonyms

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

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Product Properties

• ALogP: 1.989
• hba_count: 4
• HBD Count: 1
• Rotatable Bond: 2

Names and Identifiers

• Pubchem Sid: 488202628
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202628
• Canonical Smiles: 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)
• Isomeric SMILES: CN1C2=CC=CC=C2C(=CC1=O)C(=O)NC3=CC4=C(C=C3)OCCO4
• Molecular Weight: 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
    • Class Quinolines and derivatives
      • Subclass Quinoline carboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 67 mg/mL (199.2 mM); Ethanol: 6 mg/mL (17.83 mM); Water: Insoluble
• DMSO(mg / mL) Max Solubility: 67
• DMSO(mM) Max Solubility: 199.2031873
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 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