PD318088 - ≥98% , CAS No.391210-00-7

CAS: 391210-00-7 Cat. No.: P125156 分子式: C₁₆H₁₃BrF₃IN₂O₄ 分子量: 561.1

GRADE & PURITY ≥98%

Synonyms

AS-76476｜NCGC00346552-01｜PD0318088｜A25452｜FT-0719644｜s1568｜BCP9001066｜MLS006011053｜AC-32864｜AB16792｜SMR004702845｜5-bromo-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)benzamide｜BDBM50208823｜PD 318088｜5-B

Storage

20℃で保存

Shipped In

アイスチェスト＋アイスパッド

概要

PD318088は非ATP競合型のアロステリックMEK1/2阻害剤で、MEK1の活性部位のATP結合部位に隣接する領域でATPと同時に結合する。
MEK-1およびMEK-2の低分子阻害剤。

Specifications

同義語

AS-76476｜NCGC00346552-01｜PD0318088｜A25452｜FT-0719644｜s1568｜BCP9001066｜MLS006011053｜AC-32864｜AB16792｜SMR004702845｜5-bromo-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)benzamide｜BDBM50208823｜PD 318088｜5-B

仕様と純度

≥98%

生化学的・生理学的メカニズム

PD318088は、MEK1/2の低分子阻害剤であり、PD184352の類似体であることから、がん細胞に対して実質的な抗増殖活性を有する可能性が示唆されるが、PD318088の機能研究は現在行われていない。PD318088は単純に結合する

保管条件

20℃で保存

入荷

アイスチェスト＋アイスパッド

アクションタイプ

INHIBITOR

注

可能な限り、溶液はその日のうちに調製し、使用すること。ただし、事前にストック溶液を調製する必要がある場合は、密栓したバイアルに分注した溶液を-20℃で保存することをお勧めします。通常、これらは1ヶ月間使用可能です。使用前、バイアルを開封する前に、製品を少なくとも1時間室温に平衡化させることをお勧めします。溶解性、使用方法、取り扱いについて、さらに詳しいアドバイスが必要ですか？詳しくは、よくある質問（FAQ）のページをご覧ください。

純度

≥98%

名前と識別子

• パブケム・シド: 504765343
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504765343
• カノニカル・スマイル: C1=CC(=C(C=C1I)F)NC2=C(C(=C(C=C2C(=O)NOCC(CO)O)Br)F)F
• IUPAC Name: 5-bromo-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
• InChIKey: XXSSGBYXSKOLAM-UHFFFAOYSA-N
• INCHI: 1S/C16H13BrF3IN2O4/c17-10-4-9(16(26)23-27-6-8(25)5-24)15(14(20)13(10)19)22-12-2-1-7(21)3-11(12)18/h1-4,8,22,24-25H,5-6H2,(H,23,26)
• 異性体SMILES: C1=CC(=C(C=C1I)F)NC2=C(C(=C(C=C2C(=O)NOCC(CO)O)Br)F)F
• 分子量: 561.1
• Reaxy-Rn: 13493289
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13493289&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminobenzoic acids and derivatives
• Alternative Parents: 3-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives Aniline and substituted anilines Benzoyl derivatives Iodobenzenes Fluorobenzenes Bromobenzenes Aryl bromides Aryl fluorides Aryl iodides Vinylogous amides Secondary alcohols 1,2-diols Amino acids and derivatives Secondary amines Hydrocarbon derivatives Organic oxides Organobromides Organofluorides Organoiodides Organopnictogen compounds Primary alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoyl - Aniline or substituted anilines - Bromobenzene - Fluorobenzene - Halobenzene - Iodobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Aryl iodide - Vinylogous amide - Secondary alcohol - 1,2-diol - Amino acid or derivatives - Secondary amine - Carboxylic acid derivative - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organobromide - Amine - Alcohol - Organofluoride - Organic nitrogen compound - Organooxygen compound - Primary alcohol - Organoiodide - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as aminobenzoic acids and derivatives. These are benzoic acids (or derivative thereof) containing an amine group attached to the benzene moiety.
• 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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作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO 112 mg/mL Water <1 mg/mL Ethanol 14 mg/mL
• 分子量: 561.090 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 559.906 Da
• Monoisotopic Mass: 559.906 Da
• Topological Polar Surface Area: 90.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 499.000
• 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