SW-044248 - ≥98% , CAS No.522650-83-5

CAS: 522650-83-5 Cat. No.: S413613 Fórmula: C₂₂H₂₃N₅O₂S Peso molecular: 421.52 PubChem CID: 3152990

GRADE & PURITY ≥98%

Synonyms

Butanamide,2-​[(5-​ethyl-​5H-​1,​2,​4-​triazino[5,​6-​b]​indol-​3-​yl)​thio]​-​N-​(2-​methoxyphenyl)​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Information

SW-044248 is a non-canonicalTop1inhibitor with a pattern of selective toxicity for NSCLC cells.

Targets

Topo1

In vitro

SW044248 is selectively toxic for some NSCLC cell lines. SW044248 rapidly inhibits transcription, translation and DNA synthesis in sensitive cells but not insensitive cells. The acute transcriptional response to SW044248 correlates with the response to agents that cause DNA damage.

Cell Research(from reference)

Cell lines：NSCLC cell lines 

Incubation Time：96 h 

Specifications

Sinónimos

Butanamide,2-​[(5-​ethyl-​5H-​1,​2,​4-​triazino[5,​6-​b]​indol-​3-​yl)​thio]​-​N-​(2-​methoxyphenyl)​-

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

SW-044248 is a non-canonical Top1 inhibitor with a pattern of selective toxicity for NSCLC cells.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Propiedades del producto

• ALogP: 4.95
• Recuento HBD: 1
• Enlace rotable: 7

Nombres e identificadores

• Pubchem Sid: 504762484
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762484
• Sonrisas canónicas: CCC(C(=O)NC1=CC=CC=C1OC)SC2=NC3=C(C4=CC=CC=C4N3CC)N=N2
• IUPAC Name: 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide
• InChIKey: PEVRGVRHMMZNGI-UHFFFAOYSA-N
• INCHI: 1S/C22H23N5O2S/c1-4-18(21(28)23-15-11-7-9-13-17(15)29-3)30-22-24-20-19(25-26-22)14-10-6-8-12-16(14)27(20)5-2/h6-13,18H,4-5H2,1-3H3,(H,23,28)
• Isómeros SMILES: CCC(C(=O)NC1=CC=CC=C1OC)SC2=NC3=C(C4=CC=CC=C4N3CC)N=N2
• PubChem CID: 3152990
• Peso molecular: 421.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Anilides Indoles Methoxyanilines Anisoles Methoxybenzenes N-arylamides Phenoxy compounds Alkyl aryl ethers Alkylarylthioethers Substituted pyrroles Fatty amides 1,2,4-triazines Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Sulfenyl compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Indole - Anilide - Methoxyaniline - Anisole - Phenol ether - N-arylamide - Phenoxy compound - Aryl thioether - Methoxybenzene - Alkylarylthioether - Alkyl aryl ether - 1,2,4-triazine - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Fatty amide - Triazine - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Ether - Sulfenyl compound - Thioether - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
• 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

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 14 mg/mL (33.21 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO (mg/ml) Solubilidad máxima: 14
• DMSO (mM) Solubilidad máxima: 33.2131334219017
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 421.500 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 421.157 Da
• Monoisotopic Mass: 421.157 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 582.000
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥98% 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 522650-83-5, the molecular formula is C22H23N5O2S, and the molecular weight is 421.52 g/mol. InChIKey PEVRGVRHMMZNGI-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.