MNI 137 - Moligand™, ≥98%(HPLC) , Allosteric modulator of mGlu 2 receptor;Allosteric modulator of mGlu 3 receptor, CAS No.946619-21-2, Allosteric modulator of mGlu 2 receptor;Allosteric modulator of mGlu 3 receptor

CAS: 946619-21-2 Cat. No.: M288647 Molecular Weight: 341.16

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

4-(8-Bromo-2,3-dihydro-2-oxo-1H-1,5-benzodiazepin-4-yl)-2-pyridinecarbonitrile | 4-(7-bromo-4-hydroxy-3H-benzo[b][1,4]diazepin-2-yl)picolinonitrile

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

4-(8-Bromo-2, 3-dihydro-2-oxo-1H-1, 5-benzodiazepin-4-yl)-2-pyridinecarbonitrile | 4-(7-bromo-4-hydroxy-3H-benzo[b][1, 4]diazepin-2-yl)picolinonitrile

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Selective negative allosteric modulator of group II mGlu receptors (IC50values are 8.3 and 12.6 nM for human and rat mGlu2inhibition of glutamate-induced calcium mobilization). Displays no activity at mGlu1, mGlu4, mGlu5or mGlu8receptors in a calcium mobi

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

ALLOSTERIC MODULATOR

Mechanism of action

Allosteric modulator of mGlu 2 receptor;Allosteric modulator of mGlu 3 receptor

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: C1C(=NC2=C(C=C(C=C2)Br)NC1=O)C3=CC(=NC=C3)C#N
• IUPAC Name: 4-(8-bromo-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)pyridine-2-carbonitrile
• InChIKey: KMKZCMKOSAKVGY-UHFFFAOYSA-N
• INCHI: 1S/C15H9BrN4O/c16-10-1-2-12-14(6-10)20-15(21)7-13(19-12)9-3-4-18-11(5-9)8-17/h1-6H,7H2,(H,20,21)
• Isomeric SMILES: C1C(=NC2=C(C=C(C=C2)Br)NC1=O)C3=CC(=NC=C3)C#N
• Molecular Weight: 341.16
• Reaxy-Rn: 11087306
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11087306&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodiazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodiazepines
• Alternative Parents: 1,4-diazepines Pyridines and derivatives Benzenoids Aryl bromides Heteroaromatic compounds Secondary carboxylic acid amides Lactams Ketimines Propargyl-type 1,3-dipolar organic compounds Nitriles Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodiazepine - Para-diazepine - Aryl bromide - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Carboxamide group - Ketimine - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic 1,3-dipolar compound - Carbonitrile - Nitrile - Propargyl-type 1,3-dipolar organic compound - Cyanide - Organic oxygen compound - Imine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms).
• 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 (0 Activities)

Discover Target: GRM2

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

GRM3 Tchem Metabotropic glutamate receptor 3 (1 Activities)

Discover Target: GRM3

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 17.06, Max Conc. mM: 50
• Molecular Weight: 341.160 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 339.996 Da
• Monoisotopic Mass: 339.996 Da
• Topological Polar Surface Area: 78.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 497.000
• 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