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

CAS: 122892-31-3 Cat. No.: I420989 Peso molecular: 394.89 Número EC: 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

Sinónimos

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

Especificaciones y pureza

10mM in DMSO

Mecanismos bioquímicos y fisiológicos

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

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros SMILES: CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C=C2)OC)OC.Cl
• WGK Alemania: 3
• RTECS: CV4552000
• CAS alternativo: 122892-31-3
• Términos de entrada MeSH: HSR 803;HSR-803;N-(4-(2-(dimethylamino)ethoxy)benzyl)-3,4-dimethoxybenzmide
• Peso molecular: 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
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 N-benzylbenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

ERG Tbio Transcriptional regulator ERG (5589 Activities)

Discover Target: ERG

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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Objetivos asociados (no humanos)

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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Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Heat Sensitive
• Punto de fusión (°C): 194 °C
• Peso molecular: 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

Referencias

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]