Tegoprazan - Moligand™, 10mM in DMSO , Potassium-transporting ATPase blocker, CAS No.942195-55-3, Potassium-transporting ATPase blocker

CAS: 942195-55-3 Cat. No.: T580536 Formula: C₂₀H₁₉F₂N₃O₃ Molecular Weight: 387.38 PubChem CID: 23582846

GRADE & PURITY Moligand™, 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

Overview

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

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

Specifications & Purity

Moligand™, 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

BLOCKER

Mechanism of action

Potassium-transporting ATPase blocker

Product Properties

• ALogP: 3.2

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 387.38

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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)

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C): 77 mg/mL(198.77 mM)in DMSO；Insoluble in water； 77 mg/mL in Ethanol
• Molecular Weight: 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