IP7e - ≥98%(HPLC) , CAS No.500164-74-9

CAS: 500164-74-9 Cat. No.: I286957 Molecular Weight: 390.43

GRADE & PURITY ≥98%(HPLC)

Synonyms

6-[4-[(2-Methoxyethoxy)methyl]phenyl]-5-methyl-3-phenyl-isoxazolo[4,5-c]pyridin-4(5H)-one

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

6-[4-[(2-Methoxyethoxy)methyl]phenyl]-5-methyl-3-phenyl-isoxazolo[4, 5-c]pyridin-4(5H)-one

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent Nurr1 activator (EC50= 3.9 nM). Delays onset and reduces severity of symptoms in mice with experimental autoimmune encephalomyelitis (EAE). Also suppresses NF-κB signaling. Brain penetrant and orally bioavailable.

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.

Action Type

ACTIVATOR

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504765073
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765073
• Canonical Smiles: CN1C(=CC2=C(C1=O)C(=NO2)C3=CC=CC=C3)C4=CC=C(C=C4)COCCOC
• IUPAC Name: 6-[4-(2-methoxyethoxymethyl)phenyl]-5-methyl-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-4-one
• InChIKey: YCAACZFPADQMAR-UHFFFAOYSA-N
• INCHI: 1S/C23H22N2O4/c1-25-19(17-10-8-16(9-11-17)15-28-13-12-27-2)14-20-21(23(25)26)22(24-29-20)18-6-4-3-5-7-18/h3-11,14H,12-13,15H2,1-2H3
• Isomeric SMILES: CN1C(=CC2=C(C1=O)C(=NO2)C3=CC=CC=C3)C4=CC=C(C=C4)COCCOC
• Molecular Weight: 390.43
• Reaxy-Rn: 10590049
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10590049&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Isoxazolopyridines Benzylethers Pyridinones Isoxazoles Heteroaromatic compounds Lactams Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylpyridine - Benzylether - 1,2-oxazolopyridine - Pyridinone - Monocyclic benzene moiety - Benzenoid - Azole - Isoxazole - Heteroaromatic compound - Lactam - Dialkyl ether - Ether - Oxacycle - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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)

NR4A2 Tchem Nuclear receptor subfamily 4 group A member 2 (1 Activities)

Discover Target: NR4A2

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

NR4A2 Tchem Nuclear receptor subfamily 4 group A member 2 (460 Activities)

Discover Target: NR4A2

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

HEK-293T (167025 Activities)

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

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

PC-12 (7051 Activities)

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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: 39.04, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 7.81, Max Conc. mM: 20 with gentle warming
• Molecular Weight: 390.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 390.158 Da
• Monoisotopic Mass: 390.158 Da
• Topological Polar Surface Area: 64.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 581.000
• 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