Mebeverine Hydrochloride - Moligand™, 10mM in DMSO , CAS No.2753-45-9

CAS: 2753-45-9 Cat. No.: M580587 Molecular Weight: 466.01 EC Number: 220-400-0 PubChem CID: 17683

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

15VZ5AL4JN | MEBEVERINE HYDROCHLORIDE | CSAG 144 | Mebeverine-d6 Hydrochloride | Mebeverine HCl | CAS-2753-45-9 | MLS000028652 | Colofac | NSC-169101 | Mebeverine (hydrochloride) | Duspatal | Duspatalin | DTXSID1045372 | Csag-144

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Mebeverine hydrochloride, a β-phenylethylamine derivative, is a musculotropic agent that potently blocks intestinal peristalsis. Mebeverine directly blocks voltage-operated sodium channels and inhibits intracellular calcium accumulation.

Specifications

Synonyms

15VZ5AL4JN | MEBEVERINE HYDROCHLORIDE | CSAG 144 | Mebeverine-d6 Hydrochloride | Mebeverine HCl | CAS-2753-45-9 | MLS000028652 | Colofac | NSC-169101 | Mebeverine (hydrochloride) | Duspatal | Duspatalin | DTXSID1045372 | Csag-144

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™

Names and Identifiers

• Pubchem Sid: 528773900
• Canonical Smiles: CCN(CCCCOC(=O)C1=CC(=C(C=C1)OC)OC)C(C)CC2=CC=C(C=C2)OC.Cl
• IUPAC Name: 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate;hydrochloride
• InChIKey: PLGQWYOULXPJRE-UHFFFAOYSA-N
• INCHI: 1S/C25H35NO5.ClH/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5;/h9-14,18-19H,6-8,15-17H2,1-5H3;1H
• Isomeric SMILES: CCN(CCCCOC(=O)C1=CC(=C(C=C1)OC)OC)C(C)CC2=CC=C(C=C2)OC.Cl
• WGK Germany: 3
• RTECS: YX5425000
• PubChem CID: 17683
• Molecular Weight: 466.01

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 P-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: P-methoxybenzoic acids and derivatives
• Alternative Parents: M-methoxybenzoic acids and derivatives Amphetamines and derivatives Dimethoxybenzenes Benzoic acid esters Phenylpropanes Phenoxy compounds Anisoles Benzoyl derivatives Alkyl aryl ethers Aralkylamines Trialkylamines Amino acids and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Hydrocarbon derivatives Hydrochlorides Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-methoxybenzoic acid or derivatives - P-methoxybenzoic acid or derivatives - Amphetamine or derivatives - Benzoate ester - Dimethoxybenzene - O-dimethoxybenzene - Phenylpropane - Methoxybenzene - Anisole - Phenol ether - Phenoxy compound - Benzoyl - Alkyl aryl ether - Aralkylamine - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Amine - Hydrochloride - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy 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)

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

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

EYA2 Tbio Eyes absent homolog 2 (5884 Activities)

Discover Target: EYA2

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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

SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

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

ATXN2 Tbio Ataxin-2 (54410 Activities)

Discover Target: ATXN2

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

USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

Discover Target: USP1

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

IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

Discover Target: IDH1

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

Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 466.000 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 14
• Exact Mass: 465.228 Da
• Monoisotopic Mass: 465.228 Da
• Topological Polar Surface Area: 57.200 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 494.000
• 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: 2

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