WAY-270968 - 10mM in DMSO , CAS No.421578-46-3

CAS: 421578-46-3 Cat. No.: W423908 分子式: C₁₆H₁₃FN₂OS₂ 分子量: 332.42 PubChem CID: 696861

グレード＆純度 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

p38 MAP Kinase inhibitor

仕様

仕様と純度

10mM in DMSO

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

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。

製品の性質

ALogP

4.286

回転可能な結合

4

名前と識別子

パブケム・シド

528767747

カノニカル・スマイル

CC1=C(SC2=C1C(=NC=N2)SCC(=O)C3=CC=C(C=C3)F)C

IUPAC Name

2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-fluorophenyl)ethanone

InChIKey

UGHHFQVLSOSMQA-UHFFFAOYSA-N

INCHI

1S/C16H13FN2OS2/c1-9-10(2)22-16-14(9)15(18-8-19-16)21-7-13(20)11-3-5-12(17)6-4-11/h3-6,8H,7H2,1-2H3

異性体SMILES

CC1=C(SC2=C1C(=NC=N2)SCC(=O)C3=CC=C(C=C3)F)C

PubChem CID

696861

分子量

332.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Thienopyrimidines Aryl alkyl ketones Benzoyl derivatives Alkylarylthioethers Fluorobenzenes Aryl fluorides Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Thiophenes Sulfenyl compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Thienopyrimidine - Aryl thioether - Benzoyl - Aryl alkyl ketone - Fluorobenzene - Halobenzene - Alkylarylthioether - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Thiophene - Sulfenyl compound - Organoheterocyclic compound - Azacycle - Thioether - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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

作用メカニズム

化学的性質と物理的性質

• DMSO（mM） 最大溶解度: 10
• 分子量: 332.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 332.045 Da
• Monoisotopic Mass: 332.045 Da
• Topological Polar Surface Area: 96.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 404.000
• 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