TBOPP - ≥99% , CAS No.1996629-79-8

CAS: 1996629-79-8 Cat. No.: T412665 분자식: C₂₄H₂₁F₃N₂O₄S 분자량: 490.49 PubChem CID: 122508151

등급 & 순도 ≥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

개요

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

사양

동의어

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

사양 및 순도

≥99%

생화학 및 생리적 메커니즘

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.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥99%

제품 특성

ALogP

2.881

회전 가능한 결합

7

이름과 식별자

Pubchem Sid

504772978

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772978

정식 스마일

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

분자량

490.49

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 98 mg/mL (199.8 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO(mg/mL) 최대 용해도: 98
• DMSO(mM) 최대 용해도: 199.8001998002
• 물(mg/mL) 최대 용해도: ＜1
• 분자량: 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1996629-79-8, the molecular formula is C24H21F3N2O4S, and the molecular weight is 490.49 g/mol. InChIKey ZMPDEBWNVHAKBB-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.