RO4988546 - Moligand™ , Allosteric modulator of mGlu 2 receptor, CAS No.911114-85-7, Allosteric modulator of mGlu 2 receptor

CAS: 911114-85-7 Cat. No.: R613249 PubChem CID: 73755205

GRADE & PURITY Moligand™

Synonyms

Ro4988546

Storage

Room temperature

Specifications

Synonyms

Ro4988546

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ALLOSTERIC MODULATOR

Mechanism of action

Allosteric modulator of mGlu 2 receptor

Names and Identifiers

• Canonical Smiles: FC(c1cc(nc2n1ncc2C#Cc1cncc(c1)S(=O)(=O)O)c1ccc(cc1)C(F)(F)F)(F)F
• IUPAC Name: 5-{2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl}pyridine-3-sulfonic acid
• InChIKey: VAQSOLIIQORHSP-UHFFFAOYSA-N
• INCHI: 1S/C21H10F6N4O3S/c22-20(23,24)15-5-3-13(4-6-15)17-8-18(21(25,26)27)31-19(30-17)14(10-29-31)2-1-12-7-16(11-28-9-12)35(32,33)34/h3-11H,(H,32,33,34)
• Isomeric SMILES: C1=CC(=CC=C1C2=NC3=C(C=NN3C(=C2)C(F)(F)F)C#CC4=CC(=CN=C4)S(=O)(=O)O)C(F)(F)F
• PubChem CID: 73755205

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Trifluoromethylbenzenes Pyrazolo[1,5-a]pyrimidines 1-sulfo,2-unsubstituted aromatic compounds Pyridines and derivatives Sulfonyls Pyrazoles Organosulfonic acids Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylpyrimidine - Trifluoromethylbenzene - Arylsulfonic acid or derivatives - Pyrazolo[1,5-a]pyrimidine - Pyrazolopyrimidine - 1-sulfo,2-unsubstituted aromatic compound - Monocyclic benzene moiety - Pyridine - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Azacycle - Alkyl halide - Organic oxide - Organosulfur compound - Organonitrogen compound - Organofluoride - Hydrocarbon derivative - Organic nitrogen compound - Alkyl fluoride - Organic oxygen compound - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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)

GRM2 Tchem Metabotropic glutamate receptor 2 (2 Activities)

Discover Target: GRM2

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