Basimglurant - Moligand™, ≥98% , Metabotropic glutamate receptor 5 modulator, CAS No.802906-73-6, Metabotropic glutamate receptor 5 modulator

CAS: 802906-73-6 Cat. No.: B607929 Molecular Weight: 325.8 PubChem CID: 11438771

GRADE & PURITY Moligand™, ≥98%

Synonyms

CTEP Derivative | RG7090 | RG-7090 | 2-Chloro-4-((1-(4-fluorophenyl)-2,5-dimethyl-1H-imidazol-4-yl)ethynyl)pyridine | RO-4917523

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Basimglurant (RG7090) is a potent, selective mGlu5 negative allosteric modulator with a Kd of 1.1 nM. Basimglurant is a click chemistry reagent, it contains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.

Specifications

Synonyms

CTEP Derivative | RG7090 | RG-7090 | 2-Chloro-4-((1-(4-fluorophenyl)-2, 5-dimethyl-1H-imidazol-4-yl)ethynyl)pyridine | RO-4917523

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C, Argon charged

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, MODULATOR

Mechanism of action

Metabotropic glutamate receptor 5 modulator

Purity

≥98%

Product Properties

• ALogP: 4.5

Names and Identifiers

• Canonical Smiles: CC1=C(N=C(N1C2=CC=C(C=C2)F)C)C#CC3=CC(=NC=C3)Cl
• IUPAC Name: 2-chloro-4-[2-[1-(4-fluorophenyl)-2,5-dimethylimidazol-4-yl]ethynyl]pyridine
• InChIKey: UPZWINBEAHDTLA-UHFFFAOYSA-N
• INCHI: 1S/C18H13ClFN3/c1-12-17(8-3-14-9-10-21-18(19)11-14)22-13(2)23(12)16-6-4-15(20)5-7-16/h4-7,9-11H,1-2H3
• Isomeric SMILES: CC1=C(N=C(N1C2=CC=C(C=C2)F)C)C#CC3=CC(=NC=C3)Cl
• Alternate CAS: 802906-73-6
• PubChem CID: 11438771
• MeSH Entry Terms: 2-chloro-4-(1-(4-fluorophenyl)-2,5-dimethyl-1H-imidazol-4-ylethynyl)pyridine;basimglurant;RO4917523
• Molecular Weight: 325.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: 1,2,4,5-tetrasubstituted imidazoles Fluorobenzenes 2-halopyridines N-substituted imidazoles Aryl fluorides Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylimidazole - 1,2,4,5-tetrasubstituted imidazole - 2-halopyridine - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - N-substituted imidazole - Pyridine - Benzenoid - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole 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

Associated Targets(Human)

GRM5 Tchem Metabotropic glutamate receptor 5 (3 Activities)

Discover Target: GRM5

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

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (1 Activities)

Discover Target: KCNH2

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Salmonella typhimurium (15756 Activities)

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

Mus musculus (284745 Activities)

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

Rattus norvegicus (775804 Activities)

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

L5178Y (1809 Activities)

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

Cynomolgus monkey (4946 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Plasma (328 Activities)

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

Gabrp GABA-A receptor; anion channel (5731 Activities)

Discover Target: Gabrp

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

Liver microsome (341 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO: 33.33 mg/mL (102.31 mM)
• Molecular Weight: 325.800 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 325.078 Da
• Monoisotopic Mass: 325.078 Da
• Topological Polar Surface Area: 30.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 465.000
• 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