Basic information
- Standard SMILES
COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1- InChIKey
FSQKKOOTNAMONP-UHFFFAOYSA-N- Molecular formula
- C21H18ClNO6
- Average molar mass
- 415.8 g/mol
- Monoisotopic mass
- 415.08226498
Overview
Acemetacin is a carboxylic ester that is the carboxymethyl ester of indometacin. A non-steroidal anti-inflammatory drug, it is used in the treatment of rheumatoid arthritis, osteoarthritis, and low back pain, as well as for postoperative pain and inflammation. Its activity is due to both acemetacin and its major metabolite, indometacin. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a prodrug. It is an indol-3-yl carboxylic acid, a monocarboxylic acid, a carboxylic ester, a N-acylindole and a member of monochlorobenzenes. It is functionally related to an indometacin.
Names & identifiers
- Preferred name
- Acemetacin
- IUPAC
- 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid
- English name
- Acemetacin
- Molecular formula
- C21H18ClNO6
- Molecular weight
- 415.82
Names & synonyms
Show more names
Database identifiers
- CAS
53164-05-9- PubChem CID
- 1981
- DTXSID
DTXSID7022540- ChEMBL
CHEMBL189171- ChEBI
CHEBI:31162- UNII
- 5V141XK28X
- EC Number
- 258-403-4
- Nikkaji
- J3.194A
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 94.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 620
Experimental & physicochemical properties
Drugs
Pharmaceuticals -> Analgesics and anti-inflammatories
Pharmaceuticals -> Listed in ZINC15
Pharmaceuticals -> Used in Switzerland
Pharmaceuticals
Solubility
Slightly soluble
>62.4 [ug/mL] (The mean of the results at pH 7.4)
Human Drugs
Breast Feeding; Lactation; Milk, Human; Analgesic Agents; Anti-inflammatory Agents, Nonsteroidal
Pharmaceuticals
Collision Cross Section
197.64 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
191 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 151.5 °C · 151.5°C
- Boiling point
- 565.5 · 565.5±50.0 °C(Predicted)
- Density
- 1.2387 · 1.2387 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- RTECS
- 3521400 · NL3521400
- storage temp.
- -20 °C · Sealed in dry,Store in freezer, under -20°C
- solubility
- Practically insoluble in water, soluble in acetone, slightly soluble in anhydrous ethanol.
- pka
- 2.6 · 2.60±0.10(Predicted)
- form
- Solid
- color
- Very fine, pale-yellow crystals from pet eth
- Merck
- 14 · 14,27
- Major Application
- pharmaceutical (small molecule)
- InChI
- InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)
- InChIKey
- FSQKKOOTNAMONP-UHFFFAOYSA-N
- SMILES
- N1(C(=O)C2=CC=C(Cl)C=C2)C2=C(C=C(OC)C=C2)C(CC(OCC(O)=O)=O)=C1C
- CAS DataBase Reference
- 53164 · 53164-05-9(CAS DataBase Reference)
- FDA UNII
- 5 V141XK28X · 5V141XK28X
- ATC code
- 1 AB11 · M01AB11
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 300 · H300+H310+H330
- Precautionary statements
- 260 · P260-P262-P264-P280-P302+P352+P310-P304+P340+P310
- Hazard Codes
- T+
- Risk Statements
- 26 · 26/27/28
- Safety Statements
- 22 · 22-25-36/37/39-45-24/25
- RIDADR
- 2811 · UN 2811
- WGK Germany
- 3 · 3
- HazardClass
- 6.1 · 6.1(a)
- PackingGroup
- II
- HS Code
- 29339900 · 29339900
- Storage Class
- 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard Classifications
- 1 InhalationAcute · Acute Tox. 1 InhalationAcute Tox. 2 DermalAcute Tox. 2 Oral
- Toxicity
- 50 in · LD50 in male, female mice, male, female rats (mg/kg): 55.5, 18.42, 24.2, 30.1 orally; 34.1, 51.1, 38.1, 28.3 i.v. (Jacobi, Dell)
- Limited Quantities
- 0.5 Kg · 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 65 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Toxicology
Drug Induced Liver Injury
Drug-Induced Liver Injury Severity and Toxicity (DILIst)
ACEMETACIN
DILI Positive
DOI:10.1016/j.drudis.2019.09.022
Safety data
- wgk
- 3
- ridadr
- UN 2811
- hs_code
- 29339900
- Toxicity
- LD50 in male, female mice, male, female rats (mg/kg): 55.5, 18.42, 24.2, 30.1 orally; 34.1, 51.1, 38.1, 28.3 i.v. (Jacobi, Dell)
- risk_code
- 26/27/28
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T+
- safety_code
- 22-25-36/37/39-45-24/25
- hazard_class
- 6.1(a)
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- packing_group
- II
- Hazard statements
- H300+H310+H330
- Limited Quantities
- 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Acute Tox. 1 InhalationAcute Tox. 2 DermalAcute Tox. 2 Oral
- Precautionary statements
- P260-P262-P264-P280-P302+P352+P310-P304+P340+P310
Chemistry & industry
Pharmacology
ATC Code
M01AB11
M - Musculo-skeletal system
QM - Musculo-skeletal system
Pharmacodynamics
The effect of acemetacin causes a weak reduction of prostaglandin synthesis which generates an anti-inflammatory and analgesic effect. The weak inhibition of prostaglandin reduces significantly the damage caused in the mucous membrane of the gastrointestinal tract. Studies have shown that acemetacin strongly inhibits the release of histamine from mast cells and the generation of hyperthermia. Acemetacin effect also causes changes in systolic and diastolic blood pressure as well as inhibition of platelet aggregation.
Mechanism of Action
Acemetacin is a non-selective inhibitor of the production of pro-inflammatory mediators derived from the action of the enzyme COX. COX is essential for the synthesis of prostaglandin E2 and F2 which are molecules derived from fatty acids and stored in the cell membrane. Acetometacine is metabolized and forms its major metabolite indometacin which is also a non-selective inhibitor of COX and exhibits the capacity to inhibit the motility of polymorphonuclear leukocytes and decreased cerebral flow by modulating the nitric oxide pathway and vasoconstriction.
Metabolism/Metabolites
Acemetacin is highly metabolized and degraded by esterolytic cleavage to form its major and active metabolite indometacin. It presents other inactive metabolites made by reaction of O-demethylation, N-desacylation and part of them are also transformed by conjugation with glucuronic acid.
MeSH Pharmacological Classification
Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects.
Absorption, Distribution and Excretion
After 8 days of oral administration twice daily of acemetacin there was an age-dependant Cmax of 276.8 ng/ml in elderly compared to 187 ng/ml for younger individuals. There was also a Tmax of 2.5 h and AUC in a range of 483-712 ng h/ml. The bioavailability of acemetacin after repeated doses is aproximately 66% in plasma and 64% in urine.
The elimination of acemetacin is divided in renal elimination that covers 40% of the complete administered dose and the restant 60% is excreted in feces.
The apparent volume of distribution of acemetacin is in a range of 0.5-0.7 L/kg.
Intravenous administration of acemetacin in healthy subjects reported a clearance rate of 4.59 ml min/kg.
Uses & manufacturing
Applications
DescriptionAcemetacin is used in the treatment of pain and restricted mobility resulting from chronic articular rheumatism, degenerative articular disease, gout, and inflammation of muscle, joints, and tendons. Acemetacin causes less gastrointestinal blood loss than indomethacin. Its anti-inflammatory activity results from liberation of the parent compound, indomethacin.
UsesCyclo-oxygenase inhibitor; analgesic; anti-inflammatory.
UsesA potent inhibitor of COX-2 found to have anti-tumor activity in the colon
Upstream & downstream products
Upstream raw materials
Suppliers50 total
Additional notes
DefinitionChEBI: A carboxylic ester that is the carboxymethyl ester of indometacin. A non-steroidal anti-inflammatory drug, it is used in the treatment of rheumatoid arthritis, osteoarthritis, and low back pain, as well as for postoperative pain and inflammation. Its activ ty is due to both acemetacin and its major metabolite, indometacin.
Related reactions
Linked notes
Loading…