E-4031 - ≥98% , CAS No.113559-13-0

CAS: 113559-13-0 Cat. No.: E275345 Peso molecular: 474.44 Número 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

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Descripción general

Store at +4°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Sinónimos

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

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

Type III antiarrhythmic drug that blocks ion channels encoded by the ether-a-go-go related gene (ERG1 or KCNH1). Blocks channels in the open configuration with little effect on the channels in the closed configuration.

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

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

Tipo de acción

INHIBITOR

Nota

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504762457
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762457
• Sonrisas canónicas: 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
• Isómeros SMILES: CC1=NC(=CC=C1)CCN2CCC(CC2)C(=O)C3=CC=C(C=C3)NS(=O)(=O)C.Cl.Cl
• PubChem CID: 3087190
• Peso molecular: 474.44

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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

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

POLB Tchem DNA polymerase beta (23632 Activities)

Discover Target: POLB

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

U2OS (164939 Activities)

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

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

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

HEK-293T (167025 Activities)

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Objetivos asociados (no humanos)

Pseudomonas aeruginosa (123386 Activities)

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

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

Cavia porcellus (23802 Activities)

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Canis familiaris (36305 Activities)

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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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in water to 100 mM
• Peso molecular: 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

Referencias

1. Tianyi Zhang, Sheng Yang, Yiling Ge, Lihong Yin, Yuepu Pu, Zhongze Gu, Zaozao Chen, Geyu Liang.  (2024)  Unveiling the Heart’s Hidden Enemy: Dynamic Insights into Polystyrene Nanoplastic-Induced Cardiotoxicity Based on Cardiac Organoid-on-a-Chip.  ACS Nano,      [PMID:39482939] [10.1021/acsnano.4c13262]

2. Zhixiang Liang, Huimin Li, Junlei Han, Jun Chen, Jiemeng Ding, Wenteng Tang, Minghui Wang, Qi Meng, Lei Zhang, Zetao Zhang, Li Wang.  (2025)  A PEDOT:PSS-MWCNT-modified MEA platform with integrated electrical stimulation for enhanced maturation and drug screening of iPSC-cardiomyocytes.  ANALYST,      [PMID:40525489] [10.1039/D5AN00315F]