SC-43 - ≥99% , CAS No.1400989-25-4

CAS: 1400989-25-4 Cat. No.: S412391 分子式: C₂₁H₁₃ClF₃N₃O₂ 分子量: 431.8 EC番号: 856-649-2 PubChem CID: 70688629

GRADE & PURITY ≥99%

Synonyms

QIBWSQJZKMUZAK-UHFFFAOYSA-N | D84094 | Z2736999277 | Urea, N-(4-chloro-3-(trifluoromethyl)phenyl)-N'-(3-(4-cyanophenoxy)phenyl)- | 1-(4-chloro-3-(trifluoromethyl)phenyl)-3-(3-(4-cyanophenoxy)phenyl)urea | BCP33951 | SCHEMBL14684295 | AKOS030760992 | UNII-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

SC-43, a sorafenib derivative, is an agonist ofSrc-homology protein tyrosine phosphatase-1 (SHP-1/PTPN6)and reduces liver fibrosis. SC-43 reducesp-STAT3and inducesapoptosiswith anti-tumor activity.

Targets

SHP-1 ; STAT3

Specifications

同義語

QIBWSQJZKMUZAK-UHFFFAOYSA-N | D84094 | Z2736999277 | Urea, N-(4-chloro-3-(trifluoromethyl)phenyl)-N'-(3-(4-cyanophenoxy)phenyl)- | 1-(4-chloro-3-(trifluoromethyl)phenyl)-3-(3-(4-cyanophenoxy)phenyl)urea | BCP33951 | SCHEMBL14684295 | AKOS030760992 | UNII-

仕様と純度

≥99%

生化学的・生理学的メカニズム

SC-43, a sorafenib derivative, is an agonist of Src-homology protein tyrosine phosphatase-1 (SHP-1/PTPN6) and reduces liver fibrosis. SC-43 reduces p-STAT3 and induces apoptosis with 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。

アクションタイプ

INHIBITOR

純度

≥99%

製品の性質

• ALogP: 5.568
• HBD数: 2
• 回転可能な結合: 5

名前と識別子

• パブケム・シド: 504771973
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504771973
• カノニカル・スマイル: C1=CC(=CC(=C1)OC2=CC=C(C=C2)C#N)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)phenyl]urea
• InChIKey: QIBWSQJZKMUZAK-UHFFFAOYSA-N
• INCHI: 1S/C21H13ClF3N3O2/c22-19-9-6-15(11-18(19)21(23,24)25)28-20(29)27-14-2-1-3-17(10-14)30-16-7-4-13(12-26)5-8-16/h1-11H,(H2,27,28,29)
• 異性体SMILES: C1=CC(=CC(=C1)OC2=CC=C(C=C2)C#N)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F
• PubChem CID: 70688629
• 分子量: 431.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Trifluoromethylbenzenes N-phenylureas Benzonitriles Phenoxy compounds Phenol ethers Chlorobenzenes Aryl chlorides Ureas Nitriles Organochlorides Hydrocarbon derivatives Organofluorides Alkyl fluorides Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Trifluoromethylbenzene - N-phenylurea - Phenoxy compound - Benzonitrile - Phenol ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Urea - Ether - Carbonitrile - Nitrile - Alkyl fluoride - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Cyanide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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）

PTPN6 Tchem Protein-tyrosine phosphatase 1C (687 Activities)

Discover Target: PTPN6

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: Solubility (25°C) In vitro DMSO: 86 mg/mL (199.16 mM); Ethanol: 25 mg/mL (57.89 mM); Water: Insoluble
• DMSO（mg / mL） 最大溶解度: 86
• DMSO（mM） 最大溶解度: 199.166280685503
• 水（mg / mL） 最大溶解度: ＜1
• 分子量: 431.800 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 431.065 Da
• Monoisotopic Mass: 431.065 Da
• Topological Polar Surface Area: 74.200 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 631.000
• 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