AZD 2066 - ≥98%(HPLC) , Metabotropic glutamate receptor 5 modulator, CAS No.934282-55-0, Metabotropic glutamate receptor 5 modulator

CAS: 934282-55-0 Cat. No.: A287008 Molecular Weight: 381.82 EC Number: 642-444-3

GRADE & PURITY ≥98%(HPLC)

Synonyms

AKOS027470229 | AZD2066 | AZD-2066 | HY-110255 | SCHEMBL1848325 | 5-(3-chlorophenyl)-3-[(1R)-1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxy]ethyl]-1,2-oxazole | AZD 2066 | SXWHYTICXCLKDG-GFCCVEGCSA-N | Pyridine, 4-(5-((1R)-1-(5-(3-chlorophenyl)-3-isox

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

AKOS027470229 | AZD2066 | AZD-2066 | HY-110255 | SCHEMBL1848325 | 5-(3-chlorophenyl)-3-[(1R)-1-[(4-methyl-5-pyridin-4-yl-1, 2, 4-triazol-3-yl)oxy]ethyl]-1, 2-oxazole | AZD 2066 | SXWHYTICXCLKDG-GFCCVEGCSA-N | Pyridine, 4-(5-((1R)-1-(5-(3-chlorophenyl)-3-isox

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

mGlu5antagonist. Displays discriminative effects in rats. Orally bioavailable and brain penetrant.

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

MODULATOR

Mechanism of action

Metabotropic glutamate receptor 5 modulator

Purity

≥98%(HPLC)

Product Properties

• ALogP: 3

Names and Identifiers

• Canonical Smiles: CC(C1=NOC(=C1)C2=CC(=CC=C2)Cl)OC3=NN=C(N3C)C4=CC=NC=C4
• IUPAC Name: 5-(3-chlorophenyl)-3-[(1R)-1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxy]ethyl]-1,2-oxazole
• InChIKey: SXWHYTICXCLKDG-GFCCVEGCSA-N
• INCHI: 1S/C19H16ClN5O2/c1-12(16-11-17(27-24-16)14-4-3-5-15(20)10-14)26-19-23-22-18(25(19)2)13-6-8-21-9-7-13/h3-12H,1-2H3/t12-/m1/s1
• Isomeric SMILES: C[C@H](C1=NOC(=C1)C2=CC(=CC=C2)Cl)OC3=NN=C(N3C)C4=CC=NC=C4
• Molecular Weight: 381.82
• Reaxy-Rn: 14476560
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14476560&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridyltriazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridyl-1,2,4-triazoles
• Alternative Parents: Chlorobenzenes Alkyl aryl ethers Aryl chlorides Triazoles Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridyl-1,2,4-triazole - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azole - 1,2,4-triazole - Triazole - Isoxazole - Oxacycle - Azacycle - Ether - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridyl-1,2,4-triazoles. These are organic compounds containing a pyridine ring attached to a 1,2,4-triazole 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 38.18, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 38.18, Max Conc. mM: 100
• Molecular Weight: 381.800 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 381.099 Da
• Monoisotopic Mass: 381.099 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 481.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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