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

GRAU & PUREZA ≥98%

Synonyms

Decoglurant|Ro 4995819|2-PYRIDINAMINE, 5-((7-(TRIFLUOROMETHYL)-5-(4-(TRIFLUOROMETHYL)PHENYL)PYRAZOLO(1,5-A)PYRIMIDIN-3-YL)ETHYNYL)-|5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine|Decogluran|5-((7-(Trifluoromethyl)-5-(4-(trifluoromethyl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)ethynyl)pyridin-2-amine|DECOGLURANT [USAN]|5-[7-Trifluoromethyl-5-(4-trifluoromethyl-phenyl)-pyrazolo[1,5-a]pyrimidin-3-ylethynyl]-pyridin-2-ylamine|Decoglurant [INN]|RO-4995819|Decoglurant (USAN/INN)|2-PYRIDINAMINE, 5-(2-(7-(TRIFLUOROMETHYL)-5-(4-(TRIFLUOROMETHYL)PHENYL)PYRAZOLO(1,5-A)PYRIMIDIN-3-YL)ETHYNYL)-|5-(2-(7-(Trifluoromethyl)-5-(4-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)ethynyl)pyridin-2-amine|RO4995819|5-(2-{7-(Trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl}ethynyl)pyridin-2-amine|DECOGLURANT [WHO-DD]|Decoglurant [USAN:INN]

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

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

Form:Solid

IC50& Target:mGluR2 mGluR3

Especificações

Sinónimos

Decoglurant | Ro 4995819 | 2-PYRIDINAMINE, 5-((7-(TRIFLUOROMETHYL)-5-(4-(TRIFLUOROMETHYL)PHENYL)PYRAZOLO(1,5-A)PYRIMIDIN-3-YL)ETHYNYL)- | 5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine | Decogluran | 5-((7-(Trifluoromethyl)-5-(4-(trifluoromethyl)phenyl)pyrazolo[1,5-a]pyrimidin- Show more

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

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

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

MODULATOR

Mecanismo de ação

Metabotropic glutamate receptor 3 modulator

Pureza

≥98%

Propriedades do produto

ALogP

4.4

Nomes e identificadores

Sorrisos canónicos

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)

SMILES isoméricas

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
    • Classe Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrição: 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 ação

Propriedades químicas e físicas

• Solubilidade: 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