Decoglurant - ≥98% , Metabotropic glutamate receptor 3 modulator, CAS No.911115-16-7, Metabotropic glutamate receptor 3 modulator

CAS: 911115-16-7 Cat. No.: D649104 Fórmula: C₂₁H₁₁F₆N₅ Peso molecular: 447.34 PubChem CID: 71533696

CALIDAD & PUREZA ≥98%

Synonyms

Decoglurant | AKOS025289799 | Ro 4995819 | 2-PYRIDINAMINE, 5-((7-(TRIFLUOROMETHYL)-5-(4-(TRIFLUOROMETHYL)PHENYL)PYRAZOLO(1,5-A)PYRIMIDIN-3-YL)ETHYNYL)- | UNII-5VX4P0JKC5 | RG-1578;RO4995819 | DTXSID001031872 | 5-[2-[7-(trifluoromethyl)-5-[4-(trifluorometh

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Decoglurant (RO4995819) is a negative allosteric modulator of mGluR2 and mGluR3 . Decoglurant is developed as an antidepressant

Form:Solid

IC50& Target:mGluR2 mGluR3

Especificaciones

Sinónimos

Decoglurant | AKOS025289799 | Ro 4995819 | 2-PYRIDINAMINE, 5-((7-(TRIFLUOROMETHYL)-5-(4-(TRIFLUOROMETHYL)PHENYL)PYRAZOLO(1,5-A)PYRIMIDIN-3-YL)ETHYNYL)- | UNII-5VX4P0JKC5 | RG-1578;RO4995819 | DTXSID001031872 | 5-[2-[7-(trifluoromethyl)-5-[4-(trifluorometh

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

Decoglurant (RO4995819) is a negative allosteric modulator of mGluR2 and mGluR3 . Decoglurant is developed as an antidepressant.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

MODULATOR

Mecanismo de acción

Metabotropic glutamate receptor 3 modulator

Pureza

≥98%

Propiedades del producto

ALogP

4.4

Nombres e identificadores

Sonrisas canónicas

C1=CC(=CC=C1C2=NC3=C(C=NN3C(=C2)C(F)(F)F)C#CC4=CN=C(C=C4)N)C(F)(F)F

IUPAC Name

5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine

InChIKey

DMJHZVARRXJSEG-UHFFFAOYSA-N

INCHI

1S/C21H11F6N5/c22-20(23,24)15-6-4-13(5-7-15)16-9-17(21(25,26)27)32-19(31-16)14(11-30-32)3-1-12-2-8-18(28)29-10-12/h2,4-11H,(H2,28,29)

Isómeros SMILES

C1=CC(=CC=C1C2=NC3=C(C=NN3C(=C2)C(F)(F)F)C#CC4=CN=C(C=C4)N)C(F)(F)F

PubChem CID

71533696

Peso molecular

447.34

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Trifluoromethylbenzenes Pyrazolo[1,5-a]pyrimidines Aminopyridines and derivatives Imidolactams Pyrazoles Heteroaromatic compounds Azacyclic compounds Primary amines Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylpyrimidine - Trifluoromethylbenzene - Pyrazolo[1,5-a]pyrimidine - Pyrazolopyrimidine - Aminopyridine - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyridine - Azole - Heteroaromatic compound - Pyrazole - Azacycle - Alkyl halide - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Alkyl fluoride - Organic nitrogen compound - Primary amine - Amine - Aromatic heteropolycyclic compound
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO : 250 mg/mL (558.86 mM; Need ultrasonic)
• Peso molecular: 447.300 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 447.092 Da
• Monoisotopic Mass: 447.092 Da
• Topological Polar Surface Area: 69.100 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 720.000
• 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