BOMA - Moligand™ , Allosteric modulator of mGlu 5 receptor, CAS No.540496-84-2, Allosteric modulator of mGlu 5 receptor

CAS: 540496-84-2 Cat. No.: B608182 PubChem CID: 10192854

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ALLOSTERIC MODULATOR

Mechanism of action

Allosteric modulator of mGlu 5 receptor

Names and Identifiers

• Canonical Smiles: N#CCc1ccc(cc1OC)c1nc2c(o1)cccc2
• IUPAC Name: 2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]acetonitrile
• InChIKey: LWSOZPNJUFEDJU-UHFFFAOYSA-N
• INCHI: 1S/C16H12N2O2/c1-19-15-10-12(7-6-11(15)8-9-17)16-18-13-4-2-3-5-14(13)20-16/h2-7,10H,8H2,1H3
• Isomeric SMILES: COC1=C(C=CC(=C1)C2=NC3=CC=CC=C3O2)CC#N
• PubChem CID: 10192854

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Oxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyl-1,3-oxazoles
• Alternative Parents: Benzyl cyanides Benzoxazoles Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Heteroaromatic compounds Oxacyclic compounds Nitriles Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,3-oxazole - Benzoxazole - Benzyl-cyanide - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Oxacycle - Azacycle - Nitrile - Carbonitrile - Ether - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Cyanide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group.
• 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 (1 Activities)

Discover Target: GRM5

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