AZ 12216052 - Moligand™, ≥97% , Allosteric modulator of mGlu 5 receptor;Allosteric modulator of mGlu 8 receptor, CAS No.1290628-31-7, Allosteric modulator of mGlu 5 receptor;Allosteric modulator of mGlu 8 receptor

CAS: 1290628-31-7 Cat. No.: A288358 Molecular Weight: 392.35 EC Number: 110-168-8

GRADE & PURITY Moligand™, ≥97%

Synonyms

2-[[(4-Bromophenyl)methyl]thio]-N-[4-(1-methylpropyl)phenyl]acetamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

2-[[(4-Bromophenyl)methyl]thio]-N-[4-(1-methylpropyl)phenyl]acetamide

Specifications & Purity

Moligand™, ≥97%

Biochemical and Physiological Mechanisms

Positive allosteric modulator at mGlu8receptors. Exhibits anxiolytic effects in mouse models of anxiety.

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;Allosteric modulator of mGlu 8 receptor

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCC(C)C1=CC=C(C=C1)NC(=O)CSCC2=CC=C(C=C2)Br
• IUPAC Name: 2-[(4-bromophenyl)methylsulfanyl]-N-(4-butan-2-ylphenyl)acetamide
• InChIKey: QKUYZJOTWYRWNF-UHFFFAOYSA-N
• INCHI: 1S/C19H22BrNOS/c1-3-14(2)16-6-10-18(11-7-16)21-19(22)13-23-12-15-4-8-17(20)9-5-15/h4-11,14H,3,12-13H2,1-2H3,(H,21,22)
• Isomeric SMILES: CCC(C)C1=CC=C(C=C1)NC(=O)CSCC2=CC=C(C=C2)Br
• Molecular Weight: 392.35
• Reaxy-Rn: 29787883
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29787883&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: Phenylpropanes N-arylamides Bromobenzenes Aryl bromides Secondary carboxylic acid amides Sulfenyl compounds Dialkylthioethers Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - Phenylpropane - N-arylamide - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Dialkylthioether - Sulfenyl compound - Thioether - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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)

GRM8 Tchem Metabotropic glutamate receptor 8 (1 Activities)

Discover Target: GRM8

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

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 39.23, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 39.23, Max Conc. mM: 100
• Molecular Weight: 392.400 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 391.061 Da
• Monoisotopic Mass: 391.061 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 349.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1