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 분자식: C₁₉H₂₂BrNOS 분자량: 392.35 EC 번호: 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

동의어

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

사양 및 순도

Moligand™, ≥97%

생화학 및 생리적 메커니즘

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

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

ALLOSTERIC MODULATOR

작동 메커니즘

Allosteric modulator of mGlu 5 receptor;Allosteric modulator of mGlu 8 receptor

순수함

≥97%

이름과 식별자

Pubchem Sid

528763185

정식 스마일

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)

이성체 SMILES

CCC(C)C1=CC=C(C=C1)NC(=O)CSCC2=CC=C(C=C2)Br

분자량

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
    • 분류 Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

관련 대상(인간)

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)

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 39.23, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 39.23, Max Conc. mM: 100
• 분자량: 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