E-4031 - ≥98% , CAS No.113559-13-0

CAS: 113559-13-0 Cat. No.: E275345 Formula: C₂₁H₂₇N₃O₃S.2HCl Peso molecolare: 474.44 Numero EC: 690-710-2 PubChem CID: 3087190

GRADE & PURITY ≥98%

Synonyms

C21H27N3O3S.2HCl | n-(4-(1-(2-(6-methylpyridin-2-yl)ethyl)piperidine-4-carbonyl)phenyl)methanesulfonamide 2hcl; e-4031 | N-(4-(1-(2-(6-Methylpyridin-2-yl)ethyl)piperidine-4-carbonyl)phenyl)methanesulfonamide dihydrochloride | 814AT2BQO7 | 1-[2-(6-Methyl-2

Storage

Conservare a 2-8°C, essiccato

Shipped In

Ghiaccio umido

Panoramica

Conservare a +4°C. Conservare in condizioni di essiccazione. Il prodotto può essere conservato fino a 12 mesi.

Specifications

Sinonimi

C21H27N3O3S.2HCl | n-(4-(1-(2-(6-methylpyridin-2-yl)ethyl)piperidine-4-carbonyl)phenyl)methanesulfonamide 2hcl; e-4031 | N-(4-(1-(2-(6-Methylpyridin-2-yl)ethyl)piperidine-4-carbonyl)phenyl)methanesulfonamide dihydrochloride | 814AT2BQO7 | 1-[2-(6-Methyl-2

Specifiche e purezza

≥98%

Meccanismi biochimici e fisiologici

Farmaco antiaritmico di tipo III che blocca i canali ionici codificati dal gene correlato all'etere-a-go-go (ERG1 o KCNH1). Blocca i canali in configurazione aperta con scarso effetto sui canali in configurazione chiusa.

Condizioni di conservazione di stoccaggio

Conservare a 2-8°C, essiccato

Spedito in

Ghiaccio umido

Tipo di azione

INHIBITOR

Nota

Per quanto possibile, si consiglia di preparare e utilizzare le soluzioni lo stesso giorno. Tuttavia, se è necessario preparare in anticipo le soluzioni di riserva, si consiglia di conservarle in aliquote in fiale ben chiuse a -20°C. In genere, queste possono essere utilizzate per un mese. In genere, queste soluzioni sono utilizzabili fino a un mese. Prima dell'uso e dell'apertura della fiala, si consiglia di lasciare che il prodotto si equilibri a temperatura ambiente per almeno 1 ora. Avete bisogno di ulteriori consigli su solubilità, uso e manipolazione? Per ulteriori informazioni, visitare la pagina delle domande frequenti (FAQ).

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

504762457

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504762457

Sorrisi canonici

CC1=NC(=CC=C1)CCN2CCC(CC2)C(=O)C3=CC=C(C=C3)NS(=O)(=O)C.Cl.Cl

IUPAC Name

N-[4-[1-[2-(6-methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride

InChIKey

ZQBNWMFBOSOOLX-UHFFFAOYSA-N

INCHI

1S/C21H27N3O3S.2ClH/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27;;/h3-9,18,23H,10-15H2,1-2H3;2*1H

Isomeri SMILES

CC1=NC(=CC=C1)CCN2CCC(CC2)C(=O)C3=CC=C(C=C3)NS(=O)(=O)C.Cl.Cl

PubChem CID

3087190

Peso molecolare

474.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Sulfanilides Aryl alkyl ketones Benzoyl derivatives Aralkylamines Methylpyridines Piperidines Organosulfonamides Gamma-amino ketones Organic sulfonamides Heteroaromatic compounds Aminosulfonyl compounds Trialkylamines Azacyclic compounds Hydrocarbon derivatives Hydrochlorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Sulfanilide - Aryl alkyl ketone - Benzoyl - Methylpyridine - Aralkylamine - Organosulfonic acid amide - Organic sulfonic acid amide - Benzenoid - Monocyclic benzene moiety - Gamma-aminoketone - Piperidine - Pyridine - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Hydrochloride - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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

Obiettivi associati (umani)

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (16 Activities)

Discover Target: KCNH2

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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POLB Tchem DNA polymerase beta (23632 Activities)

Discover Target: POLB

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U2OS (164939 Activities)

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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

BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

Discover Target: BAZ2B

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HEK-293T (167025 Activities)

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Obiettivi associati (non umani)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Cavia porcellus (23802 Activities)

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Canis familiaris (36305 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Soluble in water to 100 mM
• Peso molecolare: 474.400 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 473.131 Da
• Monoisotopic Mass: 473.131 Da
• Topological Polar Surface Area: 87.800 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 603.000
• 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: 3

XLogP3