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 Formule: C₂₀H₁₇FN₂O₃ Poids moléculaire: 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

Synonymes

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

Spécifications et pureté

Moligand™, ≥98%(HPLC)

Mécanismes biochimiques et physiologiques

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

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

ALLOSTERIC MODULATOR

Mécanisme d'action

Allosteric modulator of mGlu 5 receptor

Pureté

≥98%(HPLC)

Noms et identifiants

Pubchem Sid

528767657

Sourires canoniques

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

Isomères SMILES

C1CN(CC2=C1N=C(O2)COC3=CC=CC=C3)C(=O)C4=CC=C(C=C4)F

PubChem CID

56846694

Poids moléculaire

352.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe 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
• Classe: 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

Cibles associées (humaines)

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)

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 35.24, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 17.62, Max Conc. mM: 50
• Poids moléculaire: 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