Ilaprazole - Moligand™, ≥98% , Potassium-transporting ATPase inhibitor, CAS No.172152-36-2, Potassium-transporting ATPase inhibitor

CAS: 172152-36-2 Cat. No.: I332490 Molecular Weight: 366.44

GRADE & PURITY Moligand™, ≥98%

Synonyms

s3666 | ILAPRAZOLE [WHO-DD] | DTXSID10870115 | 2-[(4-methoxy-3-methyl-pyridin-2-yl)methylsulfinyl]-6-pyrrol-1-yl-1h-benzoimidazole | GTPL10512 | 1H-Benzimidazole,2-[[(4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl]-5-(1H-pyrrol-1-yl)- (9CI) | Ilaprazole [

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

s3666 | ILAPRAZOLE [WHO-DD] | DTXSID10870115 | 2-[(4-methoxy-3-methyl-pyridin-2-yl)methylsulfinyl]-6-pyrrol-1-yl-1h-benzoimidazole | GTPL10512 | 1H-Benzimidazole, 2-[[(4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl]-5-(1H-pyrrol-1-yl)- (9CI) | Ilaprazole [

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Ilaprazole is a proton pump inhibitor (H+/K+ ATPase inhibitor) that suppresses acids secretion. Ilaprazole is a potent and selective inhibitor of T-cell-originated protein kinase (TOPK) that suppresses cancer growth.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Potassium-transporting ATPase inhibitor

Purity

≥98%

Product Properties

• ALogP: 2.3

Names and Identifiers

• Pubchem Sid: 504757861
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757861
• Canonical Smiles: CC1=C(C=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)N4C=CC=C4)OC
• IUPAC Name: 2-[(4-methoxy-3-methylpyridin-2-yl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole
• InChIKey: HRRXCXABAPSOCP-UHFFFAOYSA-N
• INCHI: 1S/C19H18N4O2S/c1-13-17(20-8-7-18(13)25-2)12-26(24)19-21-15-6-5-14(11-16(15)22-19)23-9-3-4-10-23/h3-11H,12H2,1-2H3,(H,21,22)
• Isomeric SMILES: CC1=C(C=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)N4C=CC=C4)OC
• Molecular Weight: 366.44
• Reaxy-Rn: 28112568
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28112568&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles
      • Subclass Sulfinylbenzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Sulfinylbenzimidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfinylbenzimidazoles
• Alternative Parents: Methylpyridines Alkyl aryl ethers Substituted pyrroles Benzenoids Imidazoles Heteroaromatic compounds Sulfoxides Sulfinyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Sulfinylbenzimidazole - Alkyl aryl ether - Methylpyridine - Pyridine - Substituted pyrrole - Benzenoid - Azole - Imidazole - Pyrrole - Heteroaromatic compound - Sulfoxide - Sulfinyl compound - Azacycle - Ether - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfinylbenzimidazoles. These are polycyclic aromatic compounds containing a sulfinyl group attached at the position 2 of a benzimidazole moiety.
• 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

• Refractive Index: n20D1.71 (Predicted)
• Boil Point(°C): ~651.0° C at 760 mmHg (Predicted)
• Melt Point(°C): 271.46° C (Predicted)
• Molecular Weight: 366.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 366.115 Da
• Monoisotopic Mass: 366.115 Da
• Topological Polar Surface Area: 92.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 502.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1