SC-43 - ≥99% , CAS No.1400989-25-4

CAS: 1400989-25-4 Cat. No.: S412391 Formule: C₂₁H₁₃ClF₃N₃O₂ Poids moléculaire: 431.8 Numéro CE: 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

Vue d’ensemble

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

Synonymes

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-

Spécifications et pureté

≥99%

Mécanismes biochimiques et physiologiques

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.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Pureté

≥99%

Propriétés du produit

• ALogP: 5.568
• Nombre de HBD: 2
• Liaison rotative: 5

Noms et identifiants

• Pubchem Sid: 504771973
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771973
• Sourires canoniques: 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)
• Isomères 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
• Poids moléculaire: 431.8

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Description: 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

Cibles associées (humaines)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 86 mg/mL (199.16 mM); Ethanol: 25 mg/mL (57.89 mM); Water: Insoluble
• DMSO (mg/mL) Solubilité maximale: 86
• DMSO (mM) Solubilité maximale: 199.166280685503
• Eau (mg/mL) Solubilité maximale: ＜1
• Poids moléculaire: 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