Tegoprazan - Moligand™, ≥98% , Inhibitor of ATP4A, CAS No.942195-55-3, Inhibitor of ATP4A

CAS: 942195-55-3 Cat. No.: T420066 분자식: C₂₀H₁₉F₂N₃O₃ 분자량: 387.38 PubChem CID: 23582846

GRADE & PURITY Moligand™, ≥98%

Synonyms

HY-17623 | 7-[[(4S)-5,7-Difluoro-3,4-dihydro-2H-1-benzopyran-4-yl]oxy]-N,N,2-trimethyl-1H-benzimidazole-5-carboxamide | E83739 | GTPL12008 | Emixustat HCl | AS-84160 | EX-A4304 | Tegoprazan | doi:10.14272/QCZZSANNLWPGEA-UHFFFAOYSA-N.1 | LXI-15028 | TEGOPR

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Biological activity

Tegoprazan (CJ-12420, IN-A001, K-CAB, LXI-15028, RQ-00000004) is a novel potent and highly selective inhibitor of gastric H+/K+-ATPase with IC50s ranging from 0.29 μM to 0.52 μM for porcine, canine, and human H+/K+-ATPases in vitro, respectively.

Specifications

동의어

HY-17623 | 7-[[(4S)-5,7-Difluoro-3,4-dihydro-2H-1-benzopyran-4-yl]oxy]-N,N,2-trimethyl-1H-benzimidazole-5-carboxamide | E83739 | GTPL12008 | Emixustat HCl | AS-84160 | EX-A4304 | Tegoprazan | doi:10.14272/QCZZSANNLWPGEA-UHFFFAOYSA-N.1 | LXI-15028 | TEGOPR

사양 및 순도

Moligand™, ≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

작동 메커니즘

Inhibitor of ATP4A

순수함

≥98%

제품 특성

• ALogP: 3.2

이름과 식별자

• Pubchem Sid: 504769428
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769428
• 정식 스마일: CC1=NC2=C(N1)C=C(C=C2OC3CCOC4=C3C(=CC(=C4)F)F)C(=O)N(C)C
• IUPAC Name: 7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethyl-3H-benzimidazole-5-carboxamide
• InChIKey: CLIQCDHNPDMGSL-HNNXBMFYSA-N
• INCHI: 1S/C20H19F2N3O3/c1-10-23-14-6-11(20(26)25(2)3)7-17(19(14)24-10)28-15-4-5-27-16-9-12(21)8-13(22)18(15)16/h6-9,15H,4-5H2,1-3H3,(H,23,24)/t15-/m0/s1
• 이성체 SMILES: CC1=NC2=C(N1)C=C(C=C2O[C@H]3CCOC4=C3C(=CC(=C4)F)F)C(=O)N(C)C
• PubChem CID: 23582846
• 분자량: 387.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzopyrans
• Alternative Parents: Benzimidazoles Phenol ethers Alkyl aryl ethers Aryl fluorides Tertiary carboxylic acid amides Imidazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzopyran - Benzimidazole - Phenol ether - Alkyl aryl ether - Aryl fluoride - Aryl halide - Benzenoid - Azole - Heteroaromatic compound - Tertiary carboxylic acid amide - Imidazole - Carboxamide group - Oxacycle - Azacycle - Carboxylic acid derivative - Ether - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is 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

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)

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solubility (25°C): 77 mg/mL(198.77 mM)in DMSO；Insoluble in water； 77 mg/mL in Ethanol
• 분자량: 387.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 387.139 Da
• Monoisotopic Mass: 387.139 Da
• Topological Polar Surface Area: 67.500 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 581.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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