Vonoprazan - Moligand™, ≥98% , Inhibitor of ATP4A, CAS No.881681-00-1, Inhibitor of ATP4A

CAS: 881681-00-1 Cat. No.: V419367 分子式: C₁₇H₁₆FN₃O₂S 分子量: 345.39 PubChem CID: 15981397

GRADE & PURITY Moligand™, ≥98%

Synonyms

Vonoprazan (USAN/INN) | {[5-(2-fluorophenyl)-1-(pyridine-3-sulfonyl)-1H-pyrrol-3-yl]methyl}(methyl)amine | 1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonyl-pyrrol-3-yl]-~{N}-methyl-methanamine | AC-36443 | TAK-438 free base | vonoprazanum | 4-hydroxy-4'-metho

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

概要

Vonoprazan (TAK-438 free base), a proton pump inhibitor (PPI), is a potent potassium-competitive acid blocker (P-CAB), with antisecretory activity. Vonoprazan inhibits H+,K+-ATPase activity in porcine gastric microsomes with an IC50 of 19 nM at pH 6.5. Vonoprazan is developed for the research of acid-related diseases, such as gastroesophageal reflux disease and peptic ulcer disease. Vonoprazan can be used for eradication of Helicobacter pylori.

Specifications

同義語

Vonoprazan (USAN/INN) | {[5-(2-fluorophenyl)-1-(pyridine-3-sulfonyl)-1H-pyrrol-3-yl]methyl}(methyl)amine | 1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonyl-pyrrol-3-yl]-~{N}-methyl-methanamine | AC-36443 | TAK-438 free base | vonoprazanum | 4-hydroxy-4'-metho

仕様と純度

Moligand™, ≥98%

保管条件

Protected from light,Store at -20°C,Argon charged

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。

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Inhibitor of ATP4A

純度

≥98%

名前と識別子

• パブケム・シド: 508814461
• カノニカル・スマイル: CNCC1=CN(C(=C1)C2=CC=CC=C2F)S(=O)(=O)C3=CN=CC=C3
• IUPAC Name: 1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
• InChIKey: BFDBKMOZYNOTPK-UHFFFAOYSA-N
• INCHI: 1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3
• 異性体SMILES: CNCC1=CN(C(=C1)C2=CC=CC=C2F)S(=O)(=O)C3=CN=CC=C3
• 代替CAS番号: 881681-00-1
• PubChem CID: 15981397
• MeSH用語: 1-(5-(2-fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrol-3-yl)-N-methylmethanamine;TAK 438;TAK-438;TAK438;Vonoprazan
• 分子量: 345.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Pyridinesulfonamides Fluorobenzenes Aralkylamines Aryl fluorides Sulfonyls Organosulfonic acids and derivatives Heteroaromatic compounds Dialkylamines Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylpyrrole - Pyridine-3-sulfonamide - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyridine - Benzenoid - Organic sulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - Organosulfonic acid or derivatives - Secondary amine - Azacycle - Secondary aliphatic amine - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organosulfur compound - Organic oxide - Amine - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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）

ATP4A Tclin Potassium-transporting ATPase alpha chain 1 (0 Activities)

Discover Target: ATP4A

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

関連ターゲット（非人間）

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

• 感度: light & moisture & heat sensitive
• 分子量: 345.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 345.095 Da
• Monoisotopic Mass: 345.095 Da
• Topological Polar Surface Area: 72.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 510.000
• 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