TBOPP - ≥99% , CAS No.1996629-79-8

CAS: 1996629-79-8 Cat. No.: T412665 分子式: C₂₄H₂₁F₃N₂O₄S 分子量: 490.49 PubChem CID: 122508151

GRADE & PURITY ≥99%

Synonyms

2(1H)​-​Pyridinone,1-​[2-​oxo-​2-​[3'-​(trifluoromethyl)​[1,​1'-​biphenyl]​-​4-​yl]​ethyl]​-​5-​(1-​pyrrolidinylsulfonyl​)​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

TBOPP TBOPP is a selective inhibitor of dedicator of cytokinesis (DOCK1, Dock180) that inhibits DOCK1-mediated Rac activation with IC50 of 8.4 μM. TBOPP binds to the DOCK1 DHR-2 domain with Kd of 7.1 μM. TBOPP exhibits anti-tumor activity.

Targets

DOCK1 DHR-2 domain (Cell-free assay); DOCK1-mediated Rac activation (Cell-free assay) 7.1 μM(Kd); 8.4 μM

Specifications

同義語

2(1H)​-​Pyridinone,1-​[2-​oxo-​2-​[3'-​(trifluoromethyl)​[1,​1'-​biphenyl]​-​4-​yl]​ethyl]​-​5-​(1-​pyrrolidinylsulfonyl​)​-

仕様と純度

≥99%

生化学的・生理学的メカニズム

TBOPP is a selective inhibitor of dedicator of cytokinesis (DOCK1, Dock180) that inhibits DOCK1-mediated Rac activation with IC50 of 8.4 μM. TBOPP binds to the DOCK1 DHR-2 domain with Kd of 7.1 μM. TBOPP exhibits anti-tumor activity.

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。

純度

≥99%

製品の性質

• ALogP: 2.881
• 回転可能な結合: 7

名前と識別子

• パブケム・シド: 504772978
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504772978
• カノニカル・スマイル: C1CCN(C1)S(=O)(=O)C2=CN(C(=O)C=C2)CC(=O)C3=CC=C(C=C3)C4=CC(=CC=C4)C(F)(F)F
• IUPAC Name: 1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
• InChIKey: ZMPDEBWNVHAKBB-UHFFFAOYSA-N
• INCHI: 1S/C24H21F3N2O4S/c25-24(26,27)20-5-3-4-19(14-20)17-6-8-18(9-7-17)22(30)16-28-15-21(10-11-23(28)31)34(32,33)29-12-1-2-13-29/h3-11,14-15H,1-2,12-13,16H2
• PubChem CID: 122508151
• 分子量: 490.49

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: Trifluoromethylbenzenes Pyridinesulfonamides Benzoyl derivatives Aryl alkyl ketones Sulfonyls Pyrrolidines Organosulfonic acids and derivatives Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Trifluoromethylbenzene - Pyridine-3-sulfonamide - Aryl alkyl ketone - Benzoyl - Benzenoid - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - Sulfonyl - Organosulfonic acid or derivatives - Pyrrolidine - Lactam - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic 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

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro DMSO: 98 mg/mL (199.8 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO（mg / mL） 最大溶解度: 98
• DMSO（mM） 最大溶解度: 199.8001998002
• 水（mg / mL） 最大溶解度: ＜1
• 分子量: 490.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 490.117 Da
• Monoisotopic Mass: 490.117 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 940.000
• 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