VU 0409551 - Moligand™, ≥98%(HPLC) , Allosteric modulator of mGlu 5 receptor, CAS No.1363281-27-9, Allosteric modulator of mGlu 5 receptor

CAS: 1363281-27-9 Cat. No.: V288400 Molecular Weight: 352.36 PubChem CID: 56846694

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

JNJ-46778212 | VU040955 | [6,7-Dihydro-2-(phenoxymethyl)oxazolo[5,4-c]pyridin-5(4H)-yl](4-fluorophenyl)methanone

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

JNJ-46778212 | VU040955 | [6, 7-Dihydro-2-(phenoxymethyl)oxazolo[5, 4-c]pyridin-5(4H)-yl](4-fluorophenyl)methanone

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Selective mGlu5positive allosteric modulator (EC50= 260 nM). Selective for mGlu5over other mGluR subtypes, as well as 66 other receptors and ion channels. Selectively potentiates mGlu5signaling via Gαq. Exhibits wake-promoting, antipsychotic-like and cogn

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

ALLOSTERIC MODULATOR

Mechanism of action

Allosteric modulator of mGlu 5 receptor

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: C1CN(CC2=C1N=C(O2)COC3=CC=CC=C3)C(=O)C4=CC=C(C=C4)F
• IUPAC Name: (4-fluorophenyl)-[2-(phenoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]methanone
• InChIKey: QUZLMKNNIUSREV-UHFFFAOYSA-N
• INCHI: 1S/C20H17FN2O3/c21-15-8-6-14(7-9-15)20(24)23-11-10-17-18(12-23)26-19(22-17)13-25-16-4-2-1-3-5-16/h1-9H,10-13H2
• Isomeric SMILES: C1CN(CC2=C1N=C(O2)COC3=CC=CC=C3)C(=O)C4=CC=C(C=C4)F
• PubChem CID: 56846694
• Molecular Weight: 352.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Fluorobenzenes Aryl fluorides Tertiary carboxylic acid amides Oxazoles Heteroaromatic compounds Amino acids and derivatives Tertiary amines Oxacyclic compounds Azacyclic compounds Organofluorides Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzamide - Phenol ether - Benzoyl - Phenoxy compound - Fluorobenzene - Alkyl aryl ether - Halobenzene - Aryl halide - Aryl fluoride - Heteroaromatic compound - Azole - Tertiary carboxylic acid amide - Oxazole - Carboxamide group - Tertiary amine - Amino acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Organooxygen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the 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)

GRM5 Tchem Metabotropic glutamate receptor 5 (0 Activities)

Discover Target: GRM5

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 35.24, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 17.62, Max Conc. mM: 50
• Molecular Weight: 352.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 352.122 Da
• Monoisotopic Mass: 352.122 Da
• Topological Polar Surface Area: 55.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 478.000
• 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