EMPA - Moligand™, ≥98%(HPLC) , Antagonist of OX 1 receptor;Antagonist of OX 2 receptor, CAS No.680590-49-2, Antagonist of OX 1 receptor;Antagonist of OX 2 receptor

CAS: 680590-49-2 Cat. No.: E288004 Peso molecular: 454.54 Número EC: 806-363-9

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamide | Q5323607 | SCHEMBL1040297 | UNII-VT87V86D7W | DTXSID101045254 | KJPHTXTWFHVJIG-UHFFFAOYSA-N | N-Ethyl-2-((6-methoxy-3-pyridinyl)((2-methylphenyl)sulfonyl

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamide | Q5323607 | SCHEMBL1040297 | UNII-VT87V86D7W | DTXSID101045254 | KJPHTXTWFHVJIG-UHFFFAOYSA-N | N-Ethyl-2-((6-methoxy-3-pyridinyl)((2-methylphenyl)sulfonyl

Especificaciones y pureza

Moligand™, ≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Highly potent, selective OX2receptor antagonist (IC50values are 2.3 nM and 1900 nM for OX2and OX1respectively). Displays negligible or no inhibition of a panel of 80 receptors. Blocks orexin-B- and orexin-A-invoked calcium mobilization in hOX2-expressing

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.

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

Antagonist of OX 1 receptor;Antagonist of OX 2 receptor

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 504765175
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765175
• Sonrisas canónicas: CCN(CC1=CN=CC=C1)C(=O)CN(C2=CN=C(C=C2)OC)S(=O)(=O)C3=CC=CC=C3C
• IUPAC Name: N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)acetamide
• InChIKey: KJPHTXTWFHVJIG-UHFFFAOYSA-N
• INCHI: 1S/C23H26N4O4S/c1-4-26(16-19-9-7-13-24-14-19)23(28)17-27(20-11-12-22(31-3)25-15-20)32(29,30)21-10-6-5-8-18(21)2/h5-15H,4,16-17H2,1-3H3
• Isómeros SMILES: CCN(CC1=CN=CC=C1)C(=O)CN(C2=CN=C(C=C2)OC)S(=O)(=O)C3=CC=CC=C3C
• WGK Alemania: 3
• Peso molecular: 454.54
• Reaxy-Rn: 11881585
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11881585&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Alpha amino acids and derivatives Benzenesulfonyl compounds Toluenes Alkyl aryl ethers Pyridines and derivatives Organosulfonamides Tertiary carboxylic acid amides Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzenesulfonamide - Benzenesulfonyl group - Alkyl aryl ether - Toluene - Pyridine - Organosulfonic acid amide - Heteroaromatic compound - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Tertiary carboxylic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Carboxamide group - Carboxylic acid derivative - Ether - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organosulfur compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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

Objetivos asociados (humanos)

HCRTR1 Tclin Orexin receptor type 1 (0 Activities)

Discover Target: HCRTR1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HCRTR2 Tclin Orexin receptor type 2 (3 Activities)

Discover Target: HCRTR2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HCRTR1 Tclin Orexin receptor 1 (5435 Activities)

Discover Target: HCRTR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HCRTR2 Tclin Orexin receptor 2 (5902 Activities)

Discover Target: HCRTR2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 45.45, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 22.73, Max Conc. mM: 50
• Peso molecular: 454.500 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 454.167 Da
• Monoisotopic Mass: 454.167 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 699.000
• 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