GRADE & PURITY ≥98%(HPLC)

Synonyms

5-[(2,4-Dimethoxy-1-naphthalenyl)methylene]dihydro-2-thioxo-4,6(1H,5H)-pyrimidinedione

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

5-[(2, 4-Dimethoxy-1-naphthalenyl)methylene]dihydro-2-thioxo-4, 6(1H, 5H)-pyrimidinedione

Especificaciones y pureza

≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

c-Rel inhibitor (IC50= 3μM). Inhibits IL-2 expression in activated T-cellsin vitro. Reduces severity of graft-versus-host disease following hematopoietic stem cell transplant (HSCT) and inhibits growth of human B-cell lymphoma xenografts in mice. Inhibits

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.

Tipo de acción

INHIBITOR

Pureza

≥98%(HPLC)

Nombres e identificadores

• Sonrisas canónicas: COC1=CC(=C(C2=CC=CC=C21)C=C3C(=O)NC(=S)NC3=O)OC
• IUPAC Name: 5-[(2,4-dimethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• InChIKey: JHOPCCOYRKEHQU-UHFFFAOYSA-N
• INCHI: 1S/C17H14N2O4S/c1-22-13-8-14(23-2)11(9-5-3-4-6-10(9)13)7-12-15(20)18-17(24)19-16(12)21/h3-8H,1-2H3,(H2,18,19,20,21,24)
• Isómeros SMILES: COC1=CC(=C(C2=CC=CC=C21)C=C3C(=O)NC(=S)NC3=O)OC
• Peso molecular: 342.37
• Reaxy-Rn: 29168449
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29168449&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Thiobarbituric acid derivatives Anisoles Alkyl aryl ethers Diazinanes Thioureas Carboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Thiobarbiturate - Anisole - Phenol ether - Alkyl aryl ether - 1,3-diazinane - Thiourea - Carboxylic acid derivative - Ether - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 34.24, Max Conc. mM: 100
• Peso molecular: 342.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 342.067 Da
• Monoisotopic Mass: 342.067 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 555.000
• 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