ML254 - ≥98% , CAS No.1428630-86-7

CAS: 1428630-86-7 Cat. No.: M412926 分子式: C₁₈H₁₅FN₂O₂ 分子量: 310.3

グレード＆純度 ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

ML254 is shown to competitively interact with the MPEP allosteric binding site. ML254 can serve as a significant pure-PAM tool compound for the field with potential for studies within in vivo paradigms.

仕様

仕様と純度

≥98%

生化学的・生理学的メカニズム

ML254 is shown to competitively interact with the MPEP allosteric binding site. ML254 can serve as a significant pure-PAM tool compound for the field with potential for studies within in vivo paradigms.

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。

アクションタイプ

MODULATOR

純度

≥98%

名前と識別子

パブケム・シド

528765519

カノニカル・スマイル

CC1(COC1)NC(=O)C2=NC=C(C=C2)C#CC3=CC(=CC=C3)F

IUPAC Name

5-[2-(3-fluorophenyl)ethynyl]-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide

InChIKey

YMYCVXPMSMNWEP-UHFFFAOYSA-N

INCHI

1S/C18H15FN2O2/c1-18(11-23-12-18)21-17(22)16-8-7-14(10-20-16)6-5-13-3-2-4-15(19)9-13/h2-4,7-10H,11-12H2,1H3,(H,21,22)

異性体SMILES

CC1(COC1)NC(=O)C2=NC=C(C=C2)C#CC3=CC(=CC=C3)F

分子量

310.3

Reaxy-Rn

23958326

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23958326&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxamides
• Alternative Parents: 2-heteroaryl carboxamides Fluorobenzenes Aryl fluorides Heteroaromatic compounds Secondary carboxylic acid amides Oxetanes Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinecarboxamide - 2-heteroaryl carboxamide - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Oxetane - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as pyridinecarboxamides. These are compounds containing a pyridine ring bearing a carboxamide.
• 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

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GRM6 Tchem Metabotropic glutamate receptor 6 (361 Activities)

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GRM1 Tchem Metabotropic glutamate receptor 1 (2309 Activities)

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GRM5 Tchem Metabotropic glutamate receptor 5 (5733 Activities)

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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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Grm2 Metabotropic glutamate receptor 2 (1326 Activities)

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Grm8 Metabotropic glutamate receptor 8 (169 Activities)

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Grm7 Metabotropic glutamate receptor 7 (580 Activities)

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Brain (1 Activities)

Explore this target

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作用メカニズム

化学的性質と物理的性質

• 分子量: 310.300 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 310.112 Da
• Monoisotopic Mass: 310.112 Da
• Topological Polar Surface Area: 51.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 506.000
• 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