BMT-145027 - ≥98% , CAS No.2018282-44-3

CAS: 2018282-44-3 Cat. No.: B649549 Formula: C₂₃H₁₄ClF₃N₄ Peso molecolare: 438.83 PubChem CID: 129012190

QUALITÀ & PUREZZA ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

BMT-145027 is an mGluR5 positive allosteric modulator without inherent agonist activity, exhibits an EC50 of 47 nM.

Specifiche

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Tipo di azione

INHIBITOR

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

C1CC1C2=C(C(=NC3=NNC(=C23)C4=CC(=C(C=C4)Cl)C(F)(F)F)C5=CC=CC=C5)C#N

IUPAC Name

3-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile

InChIKey

UXLUNMKSQUMWLH-UHFFFAOYSA-N

INCHI

1S/C23H14ClF3N4/c24-17-9-8-14(10-16(17)23(25,26)27)21-19-18(12-6-7-12)15(11-28)20(29-22(19)31-30-21)13-4-2-1-3-5-13/h1-5,8-10,12H,6-7H2,(H,29,30,31)

Isomeri SMILES

C1CC1C2=C(C(=NC3=NNC(=C23)C4=CC(=C(C=C4)Cl)C(F)(F)F)C5=CC=CC=C5)C#N

PubChem CID

129012190

Peso molecolare

438.83

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Phenylpyrazoles Trifluoromethylbenzenes Pyrazolopyridines Chlorobenzenes Aryl chlorides Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylpyridine - Phenylpyrazole - Trifluoromethylbenzene - Pyrazolopyridine - Halobenzene - Chlorobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Heteroaromatic compound - Pyrazole - Azole - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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

Obiettivi associati (umani)

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)

GRM5 Tchem Metabotropic glutamate receptor 5 (5733 Activities)

Discover Target: GRM5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: DMSO : 2.4 mg/mL (5.47 mM; Need ultrasonic and warming)
• Peso molecolare: 438.800 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 438.086 Da
• Monoisotopic Mass: 438.086 Da
• Topological Polar Surface Area: 65.400 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 699.000
• 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