VU 0357121 - Moligand™, ≥98% , Allosteric modulator of mGlu 5 receptor, CAS No.433967-28-3, Allosteric modulator of mGlu 5 receptor

CAS: 433967-28-3 Cat. No.: V129515 Molecular Weight: 305.32 EC Number: 695-612-3 PubChem CID: 2296132

GRADE & PURITY Moligand™, ≥98%

Synonyms

STK141753 | AC-32758 | VU0357121, >=98% (HPLC) | SMR004703483 | VU0357121 | VU-0357121 | EX-A195 | VU-0357121(VU0357121) | NCGC00346706-07 | s2795 | GTPL6399 | MLS006011793 | A872704 | Benzamide, 4-butoxy-N-(2,4-difluorophenyl)- | CCG-267522 | DTXSID10367

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

VU0357121 is a novel positive allosteric modulator (PAM) of mGlu5 with EC50 of 33 nM, is inactive or very weakly antagonizing at other mGlu receptor subtypes.
A novel allosteric modulator of mGluR-5 receptors

Specifications

Synonyms

STK141753 | AC-32758 | VU0357121, >=98% (HPLC) | SMR004703483 | VU0357121 | VU-0357121 | EX-A195 | VU-0357121(VU0357121) | NCGC00346706-07 | s2795 | GTPL6399 | MLS006011793 | A872704 | Benzamide, 4-butoxy-N-(2, 4-difluorophenyl)- | CCG-267522 | DTXSID10367

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Positive allosteric modulator of mGlu5receptors (EC50= 33 nM). Binds to a site distinct from that bound byMPEP.

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: CCCCOC1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)F)F
• IUPAC Name: 4-butoxy-N-(2,4-difluorophenyl)benzamide
• InChIKey: AHCYOTLTLQTPSU-UHFFFAOYSA-N
• INCHI: 1S/C17H17F2NO2/c1-2-3-10-22-14-7-4-12(5-8-14)17(21)20-16-9-6-13(18)11-15(16)19/h4-9,11H,2-3,10H2,1H3,(H,20,21)
• Isomeric SMILES: CCCCOC1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)F)F
• WGK Germany: 3
• PubChem CID: 2296132
• Molecular Weight: 305.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Benzamides Phenoxy compounds Phenol ethers Benzoyl derivatives Fluorobenzenes Alkyl aryl ethers Aryl fluorides Secondary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Benzamide - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Ether - Organopnictogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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 (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

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 30.53, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 30.53, Max Conc. mM: 100
• Molecular Weight: 305.320 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 305.123 Da
• Monoisotopic Mass: 305.123 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 346.000
• 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