TCS 2002 - ≥99%(HPLC) , CAS No.1005201-24-0

CAS: 1005201-24-0 Cat. No.: T288676 分子式: C₁₈H₁₄N₂O₃S 分子量: 338.38 PubChem CID: 24855958

GRADE & PURITY ≥99%(HPLC)

Synonyms

1,3,4-Oxadiazole, 2-methyl-5-[3-[4-(methylsulfinyl)phenyl]-5-benzofuranyl]- | 2-Methyl-5-[3-[4-(methylsulfinyl)phenyl]-5-benzofuranyl]-1,3,4-oxadiazole | 1005201-24-0 | 1,3,4-oxadiazole,2-methyl-5-(3-(4-(methylsulfinyl)phenyl)-5-benzofuranyl)- | J-000155

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

同義語

1,3,4-Oxadiazole, 2-methyl-5-[3-[4-(methylsulfinyl)phenyl]-5-benzofuranyl]- | 2-Methyl-5-[3-[4-(methylsulfinyl)phenyl]-5-benzofuranyl]-1,3,4-oxadiazole | 1005201-24-0 | 1,3,4-oxadiazole,2-methyl-5-(3-(4-(methylsulfinyl)phenyl)-5-benzofuranyl)- | J-000155

仕様と純度

≥99%(HPLC)

生化学的・生理学的メカニズム

Potent inhibitor of GSK-3β(IC50= 35 nM). Oral adminstration inhibits cold water stress-induced tau hyperphosphorylation in the mouse brain.

保管条件

Store at 2-8°C

入荷

Wet ice

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%(HPLC)

名前と識別子

• カノニカル・スマイル: CC1=NN=C(O1)C2=CC3=C(C=C2)OC=C3C4=CC=C(C=C4)S(=O)C
• IUPAC Name: 2-methyl-5-[3-(4-methylsulfinylphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazole
• InChIKey: RCKYSTKYIVULEK-UHFFFAOYSA-N
• INCHI: 1S/C18H14N2O3S/c1-11-19-20-18(23-11)13-5-8-17-15(9-13)16(10-22-17)12-3-6-14(7-4-12)24(2)21/h3-10H,1-2H3
• 異性体SMILES: CC1=NN=C(O1)C2=CC3=C(C=C2)OC=C3C4=CC=C(C=C4)S(=O)C
• PubChem CID: 24855958
• 分子量: 338.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzofurans
      • Subclass Phenylbenzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzofurans
• Subclass: Phenylbenzofurans
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzofurans
• Alternative Parents: Phenyl sulfoxides Heteroaromatic compounds Furans 1,3,4-oxadiazoles Sulfoxides Sulfinyl compounds Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbenzofuran - Phenyl sulfoxide - Monocyclic benzene moiety - Benzenoid - 1,3,4-oxadiazole - Azole - Furan - Heteroaromatic compound - Oxadiazole - Sulfoxide - Azacycle - Oxacycle - Sulfinyl compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylbenzofurans. These are organic aromatic compounds that contain a phenyl group attached to a benzofuran moiety. Benzofuran is a bicyclic compound containing a benzene fused to a furan.
• 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）

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

関連ターゲット（非人間）

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solvent:DMSO, Max Conc. mg/mL: 33.84, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 8.46, Max Conc. mM: 25
• 分子量: 338.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 338.073 Da
• Monoisotopic Mass: 338.073 Da
• Topological Polar Surface Area: 88.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 469.000
• 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

よくある質問

What is the purity of this product, and how is it determined?

This product is supplied at ≥99% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. 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 1005201-24-0, the molecular formula is C??H??N?O?S, and the molecular weight is 338.38 g/mol. InChIKey RCKYSTKYIVULEK-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.