TBOPP - ≥99% , CAS No.1996629-79-8

CAS: 1996629-79-8 Cat. No.: T412665 Peso molecular: 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

Descripción general

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

Sinónimos

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

Especificaciones y pureza

≥99%

Mecanismos bioquímicos y fisiológicos

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.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥99%

Propiedades del producto

• ALogP: 2.881
• Enlace rotable: 7

Nombres e identificadores

• Pubchem Sid: 504772978
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772978
• Sonrisas canónicas: 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
• Peso molecular: 490.49

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 98 mg/mL (199.8 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO (mg/ml) Solubilidad máxima: 98
• DMSO (mM) Solubilidad máxima: 199.8001998002
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 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