FITM - Moligand™, ≥98%(HPLC) , Allosteric modulator of mGlu 1 receptor, CAS No.932737-65-0, Allosteric modulator of mGlu 1 receptor

CAS: 932737-65-0 Cat. No.: F288564 分子式: C₁₈H₁₈FN₅OS 分子量: 371.43

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

4-Fluoro-N-[4-[6-(isopropylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-N-methylbenzamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

同義語

4-Fluoro-N-[4-[6-(isopropylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-N-methylbenzamide

仕様と純度

Moligand™, ≥98%(HPLC)

生化学的・生理学的メカニズム

Potent and selective negative allosteric modulator of mGlu1receptors (IC50= 5.1 nM). Displays >1300-fold selectivity for mGlu1over other metabotropic glutamate receptors (IC50values are 7 μM and >10 μM for mGlu5and mGlu2or mGlu8, respectively). Antagonize

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

ALLOSTERIC MODULATOR

作用メカニズム

Allosteric modulator of mGlu 1 receptor

純度

≥98%(HPLC)

名前と識別子

パブケム・シド

528764462

カノニカル・スマイル

CC(C)NC1=NC=NC(=C1)C2=CSC(=N2)N(C)C(=O)C3=CC=C(C=C3)F

IUPAC Name

4-fluoro-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide

InChIKey

WIVGIKIKQHUFOD-UHFFFAOYSA-N

INCHI

1S/C18H18FN5OS/c1-11(2)22-16-8-14(20-10-21-16)15-9-26-18(23-15)24(3)17(25)12-4-6-13(19)7-5-12/h4-11H,1-3H3,(H,20,21,22)

異性体SMILES

CC(C)NC1=NC=NC(=C1)C2=CSC(=N2)N(C)C(=O)C3=CC=C(C=C3)F

MeSH用語

(18F)FITM;4-fluoro-ITM-benzamide;4-fluoro-N-(4-(6-(isopropylamino)pyrimidin-4-yl)-1,3-thiazol-2-yl)-N-methylbenzamide

分子量

371.43

Reaxy-Rn

20312291

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20312291&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Benzoyl derivatives Fluorobenzenes Aminopyrimidines and derivatives 2,4-disubstituted thiazoles Imidolactams Aryl fluorides Tertiary carboxylic acid amides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzamide - Benzoyl - 2,4-disubstituted 1,3-thiazole - Aminopyrimidine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Pyrimidine - Imidolactam - Thiazole - Tertiary carboxylic acid amide - Azole - Heteroaromatic compound - Carboxamide group - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Organic oxygen compound - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organofluoride - Amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
• 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

関連ターゲット（人間）

GRM1 Tchem Metabotropic glutamate receptor 1 (2 Activities)

Discover Target: GRM1

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

GRM1 Tchem Metabotropic glutamate receptor 1 (2309 Activities)

Discover Target: GRM1

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

Liver microsomes (16955 Activities)

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

関連ターゲット（非人間）

Grm2 Metabotropic glutamate receptor 2 (1326 Activities)

Discover Target: Grm2

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

Grm8 Metabotropic glutamate receptor 8 (169 Activities)

Discover Target: Grm8

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Brain (1 Activities)

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solvent:DMSO, Max Conc. mg/mL: 37.14, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 7.43, Max Conc. mM: 20
• 分子量: 371.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 371.122 Da
• Monoisotopic Mass: 371.122 Da
• Topological Polar Surface Area: 99.300 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 474.000
• 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