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

CAS: 881681-00-1 Cat. No.: V419367 분자식: C₁₇H₁₆FN₃O₂S 분자량: 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

개요

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

동의어

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

사양 및 순도

Moligand™, ≥98%

보관 조건

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

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

작동 메커니즘

Inhibitor of ATP4A

순수함

≥98%

이름과 식별자

• Pubchem Sid: 508814461
• 정식 스마일: 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
• 이성체 SMILES: CNCC1=CN(C(=C1)C2=CC=CC=C2F)S(=O)(=O)C3=CN=CC=C3
• 대체 CAS: 881681-00-1
• PubChem CID: 15981397
• MeSH 용어: 1-(5-(2-fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrol-3-yl)-N-methylmethanamine;TAK 438;TAK-438;TAK438;Vonoprazan
• 분자량: 345.39

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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)

관련 대상(비인간)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

작용 메커니즘

화학 및 물리적 특성

• 감도: light & moisture & heat sensitive
• 분자량: 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