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 Molecular Weight: 454.54 EC Number: 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

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

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

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

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.

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of OX 1 receptor;Antagonist of OX 2 receptor

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504765175
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765175
• Canonical Smiles: 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
• Isomeric SMILES: CCN(CC1=CN=CC=C1)C(=O)CN(C2=CN=C(C=C2)OC)S(=O)(=O)C3=CC=CC=C3C
• WGK Germany: 3
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

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

Associated Targets(Human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 45.45, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 22.73, Max Conc. mM: 50
• Molecular Weight: 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