Itopride Hydrochloride - 10mM in DMSO , CAS No.122892-31-3

CAS: 122892-31-3 Cat. No.: I420989 Molecular Weight: 394.89 EC Number: 602-905-1

GRADE & PURITY 10mM in DMSO

Synonyms

itopride hydrochloride|122892-31-3|ITOPRIDE HCl|Ganaton|Itopride (hydrochloride)|HSR803|HSR-803|Itax|Hsr 803|Benzamide, N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4-dimethoxy-, hydrochloride (1:1)|N-(4-(2-(dimethylamino)ethoxy)benzyl)-3,4-dimethoxybe

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

itopride hydrochloride | 122892-31-3 | ITOPRIDE HCl | Ganaton | Itopride (hydrochloride) | HSR803 | HSR-803 | Itax | Hsr 803 | Benzamide, N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3, 4-dimethoxy-, hydrochloride (1:1) | N-(4-(2-(dimethylamino)ethoxy)benzyl)-3, 4-dimethoxybe

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

Itopride is an acetylcholinesterase (AChE) inhibitor and D2 dopamine receptor antagonist. Itopride is used as a gastroprokinetic agent.Reversible AChE inhibitor. D 2 receptor antagonist. Raises motilin and somatostatin levels. Lowers CCK levels. Shows gas

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.

Names and Identifiers

• Canonical Smiles: CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C=C2)OC)OC.Cl
• IUPAC Name: N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4-dimethoxybenzamide;hydrochloride
• InChIKey: ZTOUXLLIPWWHSR-UHFFFAOYSA-N
• INCHI: 1S/C20H26N2O4.ClH/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4;/h5-10,13H,11-12,14H2,1-4H3,(H,21,23);1H
• Isomeric SMILES: CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C=C2)OC)OC.Cl
• WGK Germany: 3
• RTECS: CV4552000
• Alternate CAS: 122892-31-3
• MeSH Entry Terms: HSR 803;HSR-803;N-(4-(2-(dimethylamino)ethoxy)benzyl)-3,4-dimethoxybenzmide
• Molecular Weight: 394.89
• Reaxy-Rn: 5369226
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5369226&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 N-benzylbenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: N-benzylbenzamides
• Alternative Parents: Dimethoxybenzenes Phenoxy compounds Benzoyl derivatives Anisoles Alkyl aryl ethers Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-benzylbenzamide - O-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Ether - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Amine - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Hydrochloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylbenzamides. These are compounds containing a benzamide moiety that is N-linked to a benzyl group.
• 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)

ERG Tbio Transcriptional regulator ERG (5589 Activities)

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GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Heat Sensitive
• Melt Point(°C): 194 °C
• Molecular Weight: 394.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 394.166 Da
• Monoisotopic Mass: 394.166 Da
• Topological Polar Surface Area: 60.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 411.000
• 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: 2

XLogP3

References

1. Yuan Gao, Yuanhuai Luan, Mingjie Ren, Zidan Cao, Yu Li, Tao Li, Baozeng Ren.  (2023)  Equilibrium solubilities, model analysis, solvent effect, molecular dynamic simulation, and thermodynamic properties of itopride hydrochloride in eleven organic pure solvents at different temperatures.  JOURNAL OF CHEMICAL THERMODYNAMICS,      [PMID:] [10.1016/j.jct.2023.107224]