PD 334581 - ≥98%(HPLC) , CAS No.548756-68-9

CAS: 548756-68-9 Cat. No.: P288537 分子式: C₂₀H₁₉F₃IN₅O₂ 分子量: 545.3 PubChem CID: 5287529

グレード＆純度 ≥98%(HPLC)

Synonyms

N-[5-[3,4-Difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-4-morpholineethanamine

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

仕様

同義語

N-[5-[3,4-Difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-4-morpholineethanamine

仕様と純度

≥98%(HPLC)

生化学的・生理学的メカニズム

Inhibitor of MEK1. Analog ofPD 184352.

保管条件

Protected from light,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

INHIBITOR

純度

≥98%(HPLC)

名前と識別子

パブケム・シド

528766545

カノニカル・スマイル

C1COCCN1CCNC2=NN=C(O2)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F

IUPAC Name

5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine

InChIKey

LZZYEMSEMRUPIM-UHFFFAOYSA-N

INCHI

1S/C20H19F3IN5O2/c21-14-3-2-13(18(17(14)23)26-16-4-1-12(24)11-15(16)22)19-27-28-20(31-19)25-5-6-29-7-9-30-10-8-29/h1-4,11,26H,5-10H2,(H,25,28)

異性体SMILES

C1COCCN1CCNC2=NN=C(O2)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F

PubChem CID

5287529

分子量

545.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Secondary alkylarylamines Fluorobenzenes Iodobenzenes Aryl fluorides Aryl iodides Morpholines 1,3,4-oxadiazoles Heteroaromatic compounds Trialkylamines Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organopnictogen compounds Organoiodides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - Fluorobenzene - Halobenzene - Iodobenzene - Secondary aliphatic/aromatic amine - Aryl fluoride - Aryl halide - Aryl iodide - Oxazinane - Morpholine - 1,3,4-oxadiazole - Heteroaromatic compound - Azole - Oxadiazole - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Dialkyl ether - Ether - Azacycle - Organoheterocyclic compound - Secondary amine - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organohalogen compound - Organofluoride - Organoiodide - Organonitrogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• External Descriptors: organofluorine compound - organoiodine compound - morpholines - 1,3,4-oxadiazole

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

• 溶解度: Solvent:DMSO, Max Conc. mg/mL: 54.53, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 5.45, Max Conc. mM: 10
• 感度: Light sensitive
• 分子量: 545.300 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 545.054 Da
• Monoisotopic Mass: 545.054 Da
• Topological Polar Surface Area: 75.500 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 565.000
• 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