JNJ 16259685 - Moligand™, ≥96% , Allosteric modulator of mGlu 1 receptor, CAS No.409345-29-5, Allosteric modulator of mGlu 1 receptor

CAS: 409345-29-5 Cat. No.: J287450 Molecular Weight: 325.41

GRADE & PURITY Moligand™, ≥96%

Synonyms

J-110 | (3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)(4-methoxycyclohexyl)methanone | HB0348 | NCGC00092375-01 | CHEBI:93132 | AKOS030255489 | SCHEMBL15215814 | HMS3268N12 | (3,4-dihydro-2h-pyrano[2,3-b]quinolin-7-yl)-(cis-4-methoxycyclohexyl)methanone | (3

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

J-110 | (3, 4-dihydro-2H-pyrano[2, 3-b]quinolin-7-yl)(4-methoxycyclohexyl)methanone | HB0348 | NCGC00092375-01 | CHEBI:93132 | AKOS030255489 | SCHEMBL15215814 | HMS3268N12 | (3, 4-dihydro-2h-pyrano[2, 3-b]quinolin-7-yl)-(cis-4-methoxycyclohexyl)methanone | (3

Specifications & Purity

Moligand™, ≥96%

Biochemical and Physiological Mechanisms

Sub-nanomolar potent, non-competitive mGlu1antagonist (Ki= 0.34 nM). Inhibits glutamate-induced Ca2+response at the human mGlu1receptor with an IC50value of 0.55 nM. Selective over mGlu5(> 400-fold) and displays no activity at mGlu2, mGlu3, mGlu4, mGlu6,

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 1 receptor

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488197391
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197391
• Canonical Smiles: COC1CCC(CC1)C(=O)C2=CC3=CC4=C(N=C3C=C2)OCCC4
• IUPAC Name: 3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl-(4-methoxycyclohexyl)methanone
• InChIKey: QOTAQTRFJWLFCR-UHFFFAOYSA-N
• INCHI: 1S/C20H23NO3/c1-23-17-7-4-13(5-8-17)19(22)14-6-9-18-16(11-14)12-15-3-2-10-24-20(15)21-18/h6,9,11-13,17H,2-5,7-8,10H2,1H3
• Isomeric SMILES: COC1CCC(CC1)C(=O)C2=CC3=CC4=C(N=C3C=C2)OCCC4
• Molecular Weight: 325.41
• Reaxy-Rn: 25412170
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25412170&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Quinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyranoquinolines
• Alternative Parents: Pyranopyridines Aryl alkyl ketones Alkyl aryl ethers Pyridines and derivatives Pyrans Benzenoids Heteroaromatic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyranoquinoline - Pyranopyridine - Aryl ketone - Aryl alkyl ketone - Alkyl aryl ether - Pyran - Pyridine - Benzenoid - Heteroaromatic compound - Ketone - Oxacycle - Ether - Dialkyl ether - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyranoquinolines. These are polycyclic compounds containing a pyran ring fused to a quinoline moiety. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine.
• 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)

GRM1 Tchem Metabotropic glutamate receptor 1 (1 Activities)

Discover Target: GRM1

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

Chemical and Physical Properties

• Solubility: Solvent:ethanol, Max Conc. mg/mL: 32.54, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 8.14, Max Conc. mM: 25
• Molecular Weight: 325.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 325.168 Da
• Monoisotopic Mass: 325.168 Da
• Topological Polar Surface Area: 48.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 446.000
• 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