Trimebutine

HCID 5573

Basic information

CAS
39133-31-8
Standard SMILES
CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C
InChIKey
LORDFXWUHHSAQU-UHFFFAOYSA-N
Molecular formula
C22H29NO5
Average molar mass
387.5 g/mol
Monoisotopic mass
387.20457303

Names & identifiers

Preferred name
Trimebutine
IUPAC
[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate
English name
Trimebutine
Molecular formula
C22H29NO5
Molecular weight
387.47

Names & synonyms

trimebutine39133-31-82-(Dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoateTrimebutinaTrimebutinumQZ1OJ92E5R2-Dimethylamino-2-phenylbutyl 3,4,5-trimethoxybenzoatDTXSID4023707TransacalmModulon(+-)-TrimebutineMaleate, Trimebutine
Show more names
3,4,5-TRIMETHOXYBENZOIC ACID 2-[DIMETHYLAMINO]-2-PHENYLBUTYL ESTERMebutinTRIMEBUTINAPI Trimebutinetrimebutine free baseTrimebutine USP/EP/BPTrimebutine hydrochlorideTRIMEBUTINE 0.787% GRANULESCholesterol hemisuccinate Tris salt
RefChem:389346Maleate Salt, TrimebutineSalt, Trimebutine MaleateDTXCID503707A03AA05TM906254-309-2Benzoic acid, 3,4,5-trimethoxy-, 2-(dimethylamino)-2-phenylbutyl ester

Database identifiers

CAS
39133-31-8、58997-89-0、58997-90-3
PubChem CID
5573
DTXSID
DTXSID4023707
ChEMBL
CHEMBL190044
ChEBI
CHEBI:94458
UNII
9RKX7S7WFY、QZ1OJ92E5R、U4UUZ24TRB
EC Number
254-309-2、261-548-6
Nikkaji
J15.812G、J304.096H、J304.097F

Properties

Computed structural properties

XLogP
4
Topological polar surface area
57.2 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
6
Rotatable bonds
10
Heavy atoms
28

Experimental & physicochemical properties

SolubilityInsoluble
Melting Point78-82
Collision Cross Section · 1 item

191.12 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards];177.75 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards];197.43 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards];193.19 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physicochemical properties

Melting point
78 · 78-80°C
Boiling point
513.42 °C · 513.42°C (rough estimate)
Density
1.1998 · 1.1998 (rough estimate)
refractive index
1.5614 · 1.5614 (estimate)
storage temp.
2 · 2-8°C
solubility
Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Very Slightly)

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 61.5% (8 of 13) of all reports.

Warning

H302 (23.1%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (30.8%): Harmful in contact with skin [Warning Acute toxicity, dermal];H332 (30.8%): Harmful if inhaled [Warning Acute toxicity, inhalation];H413 (15.4%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 13 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 8 of 13 reports by companies.;There are 4 notifications provided by 5 of 13 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information · 2 items

Chemical: Benzoic acid, 3,4,5-trimethoxy-, 2-(dimethylamino)-2-phenylbutyl ester

Status: Active Update: 23-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25765

Hazard Classes and CategoriesAcute Tox. 4 (23.1%);Acute Tox. 4 (30.8%);Acute Tox. 4 (30.8%);Aquatic Chronic 4 (15.4%)

Toxicology

Drug Induced Liver Injury · 4 items

Drug-Induced Liver Injury Severity and Toxicity (DILIst)

Trimebutine

DILI Positive

DOI:10.1016/j.drudis.2019.09.022

Regulatory information

Regulatory Information · 2 items

Chemical: Benzoic acid, 3,4,5-trimethoxy-, 2-(dimethylamino)-2-phenylbutyl ester

Status: Active Update: 23-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25765

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
hs_code
2922.19.0900
Signal word
Warning
Symbol(GHS)
GHS07
Storage Class
11 - Combustible Solids

Chemistry & industry

Pharmacology

ATC Code · 2 items

A - Alimentary tract and metabolism;A03 - Drugs for functional gastrointestinal disorders;A03A - Drugs for functional gastrointestinal disorders;A03AA - Synthetic anticholinergics, esters with tertiary amino group;A03AA05 - Trimebutine

QA - Alimentary tract and metabolism;QA03 - Drugs for functional gastrointestinal disorders;QA03A - Drugs for functional gastrointestinal disorders;QA03AA - Synthetic anticholinergics, esters with tertiary amino group;QA03AA05 - Trimebutine

Protein BindingProtein binding is minimal with 5% in vivo and in vitro to serum albumin.
Pharmacodynamics · 1 item

Trimebutine is a spasmolytic agent that acts directly on smooth muscle to modulate gastric motility. It shows a "dual function" that stimulates or inhibits spontaneous contractions depending on the concentration and prior contractile activity in the preparation. Targeting ion conductance that regulates GI motility, trimebutine inhibits the inward calcium currents and calcium-dependent potassium currents in a concentration-dependent manner. At lower concentrations (1-10uM), trimebutine depolarizes the resting membrane potential without affecting the amplitude of contractions, which is thought to be mediated by inhibition of outward potassium currents. It is also shown to activate T-type Ca2+ channel and increase gastric emptying, intestinal and colonic contractility. At higher concentrations (100-300uM), reduced amplitude of spontaneous contractions and action potentials is thought to be mediated by inhibition of L-type Ca2+ channels and inward calcium current. Trimebutine mediates a local anesthetic action by acting as a weak agonist at mu opioid receptors.

Mechanism of Action · 1 item

At high concentrations, trimebutine is shown to inhibit the extracellular Ca2+ influx in the smooth muscle cells through voltage dependent L-type Ca2+ channels and further Ca2+ release from intracellular Ca2+ stores. Trimebutine is suggested to bind to the inactivated state of the calcium channel with high affinity. Reduced calcium influx attenuates membrane depolarization and decrease colon peristalsis. It also inhibits outward K+ currents in response to membrane depolarization of the GI smooth muscle cells at resting conditions through inhibition of delayed rectifier K+ channels and Ca2+ dependent K+ channels, which results in induced muscle contractions. Trimebutine binds to mu opioid receptors with more selectivity compared to delta or kappa opioid receptors but with lower affinity than their natural ligands. Its metabolites (N-monodesmethyl-trimebutine or nor-trimebutine), are also shown to bind to opoid receptors on brain membranes and myenteric synaptosomes.

Biological Half-LifeThe elimination half life is approximately 1 hour following a single oral dose of 2mg/kg, and 2.77 hours following a single oral dose 200 mg.
Metabolism/Metabolites · 1 item

Trimebutine undergoes extensive hepatic first-pass metabolism. Nortrimebutine, or N-monodesmethyltrimebutine, is the main metabolite that retains pharmacological activity on the colon. This metabolite can undergo second N-demethylation to form N-didesmethyltrimebutine. Other main urinary metabolites (2-amino, 2-methylamino or 2-dimethylamino-2-phenylbutan-1-ol) can be formed via hydrolysis of the ester bond of desmethylated metabolites or initial hydrolysis of the ester bond of trimebutine followed by sequential N-demethylation. Trimebutine is also prone to sulphate and/or glucuronic acid conjugation.

Applications

UsesTrimebutine is an agonist of peripheral mu, kappa and delta opiate receptors, used as spasmolytic agent for treatment of both acute and chronic abdominal pain.

UsesTrimebutine is an opioid receptor agonist and an antispasmodic agent (1,2). It is used to treat acute and chronic abdominal pain.

Upstream & downstream products

Upstream raw materials

Suppliers100 total

北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]

Additional notes

DefinitionChEBI: 3,4,5-trimethoxybenzoic acid [2-(dimethylamino)-2-phenylbutyl] ester is a trihydroxybenzoic acid.

Related reactions

2 records

Compound notes

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