GRN-529 - Moligand™,≥98% , Allosteric modulator of mGlu 5 receptor, CAS No.1253291-12-1, Allosteric modulator of mGlu 5 receptor

CAS: 1253291-12-1 Cat. No.: G610658 Molecular Weight: 391.37 PubChem CID: 59548652

GRADE & PURITY Moligand™, ≥98%

Synonyms

GRN-529, >=97% (HPLC) | NCGC00402239-03 | (4-(Difluoromethoxy)-3-(2-(2-pyridinyl)ethynyl)phenyl)(5,7-dihydro-6H-pyrrolo(3,4-b)pyridin-6-yl)methanone | 2-{2-[2-(difluoromethoxy)-5-({5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}carbonyl)phenyl]ethynyl}pyridine | SCH

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

GRN-529 is a negative allosteric modulator (NAM) for mGluR5. GRN-259 modulates sleep-wake activity, and exhibits anxiolytic efficacy in rats.

Specifications

Synonyms

GRN-529, >=97% (HPLC) | NCGC00402239-03 | (4-(Difluoromethoxy)-3-(2-(2-pyridinyl)ethynyl)phenyl)(5, 7-dihydro-6H-pyrrolo(3, 4-b)pyridin-6-yl)methanone | 2-{2-[2-(difluoromethoxy)-5-({5H, 6H, 7H-pyrrolo[3, 4-b]pyridin-6-yl}carbonyl)phenyl]ethynyl}pyridine | SCH

Specifications & Purity

Moligand™, ≥98%

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 5 receptor

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C2=C(CN1C(=O)C3=CC(=C(C=C3)OC(F)F)C#CC4=CC=CC=N4)N=CC=C2
• IUPAC Name: [4-(difluoromethoxy)-3-(2-pyridin-2-ylethynyl)phenyl]-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methanone
• InChIKey: JITMSIRHBAVREW-UHFFFAOYSA-N
• INCHI: 1S/C22H15F2N3O2/c23-22(24)29-20-9-7-16(12-15(20)6-8-18-5-1-2-10-25-18)21(28)27-13-17-4-3-11-26-19(17)14-27/h1-5,7,9-12,22H,13-14H2
• Isomeric SMILES: C1C2=C(CN1C(=O)C3=CC(=C(C=C3)OC(F)F)C#CC4=CC=CC=N4)N=CC=C2
• PubChem CID: 59548652
• Molecular Weight: 391.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyridines
• Alternative Parents: Benzamides Phenoxy compounds Phenol ethers Benzoyl derivatives Pyridines and derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzamide - Benzoic acid or derivatives - Pyrrolopyridine - Phenoxy compound - Benzoyl - Phenol ether - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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)

GRM5 Tchem Metabotropic glutamate receptor 5 (2 Activities)

Discover Target: GRM5

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

Chemical and Physical Properties

• Molecular Weight: 391.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 391.113 Da
• Monoisotopic Mass: 391.113 Da
• Topological Polar Surface Area: 55.300 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 646.000
• 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