TVB-3166 - ≥99% , CAS No.1533438-83-3

CAS: 1533438-83-3 Cat. No.: T413034 分子式: C₂₄H₂₄N₄O 分子量: 384.47 PubChem CID: 72947731

GRADE & PURITY ≥99%

Synonyms

Benzonitrile, 4-[1-[5-(4,5-dimethyl-1H-pyrazol-3-yl)-2,4-dimethylbenzoyl]-3-azetidinyl]-

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

同義語

Benzonitrile, 4-[1-[5-(4,5-dimethyl-1H-pyrazol-3-yl)-2,4-dimethylbenzoyl]-3-azetidinyl]-

仕様と純度

≥99%

生化学的・生理学的メカニズム

TVB-3166 is an orally-available, reversible, potent and selective inhibitor of fatty acid synthase (FASN) with IC50 of 0.042 μM in an in vitro biochemical assay. TVB-3166 induces apoptosis, and inhibits in-vivo xenograft tumor growth.

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。

純度

≥99%

名前と識別子

• パブケム・シド: 528767451
• カノニカル・スマイル: CC1=CC(=C(C=C1C2=NNC(=C2C)C)C(=O)N3CC(C3)C4=CC=C(C=C4)C#N)C
• IUPAC Name: 4-[1-[5-(4,5-dimethyl-1H-pyrazol-3-yl)-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
• InChIKey: ICDQFUFDAFKCAX-UHFFFAOYSA-N
• INCHI: 1S/C24H24N4O/c1-14-9-15(2)22(10-21(14)23-16(3)17(4)26-27-23)24(29)28-12-20(13-28)19-7-5-18(11-25)6-8-19/h5-10,20H,12-13H2,1-4H3,(H,26,27)
• 異性体SMILES: CC1=CC(=C(C=C1C2=NNC(=C2C)C)C(=O)N3CC(C3)C4=CC=C(C=C4)C#N)C
• PubChem CID: 72947731
• 分子量: 384.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Phenylazetidines Benzamides m-Xylenes Benzoyl derivatives Benzonitriles Tertiary carboxylic acid amides Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - 3-phenylazetidine - Benzoic acid or derivatives - Benzamide - M-xylene - Xylene - Benzoyl - Benzonitrile - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Azetidine - Azacycle - Nitrile - Carbonitrile - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to 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

関連ターゲット（人間）

FASN Tchem Fatty acid synthase (1 Activities)

Discover Target: FASN

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro DMSO: 77 mg/mL (200.27 mM); Water: Insoluble; Ethanol: Insoluble
• 感度: Light sensitive
• 分子量: 384.500 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 384.195 Da
• Monoisotopic Mass: 384.195 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 643.000
• 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