Acemetacin

HCID 1981CAS 53164-05-9

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

acemetacin53164-05-9RantudilAcemixEmflexAcemetacinaAcemetacineAcemetacinumTVX 3322K 708K-708indomethacin carboxymethyl ester
Show more names
aximeixinAceMetacin (EMflex)Solarttv1322TVX-1322rheumibis
DTXSID7022540indometacin glycolic esterindomethacin glycolic ester1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-, carboxymethyl esterindometacin carboxymethyl esterNSC-7574135V141XK28XDTXCID402540

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

Experimental & physicochemical properties

Drugs · 4 items

Pharmaceuticals -> Analgesics and anti-inflammatories

Pharmaceuticals -> Listed in ZINC15

Pharmaceuticals -> Used in Switzerland

Pharmaceuticals

Solubility · 2 items

Slightly soluble

>62.4 [ug/mL] (The mean of the results at pH 7.4)

Human Drugs · 2 items

Breast Feeding; Lactation; Milk, Human; Analgesic Agents; Anti-inflammatory Agents, Nonsteroidal

Pharmaceuticals

Boiling Point637ºC
Melting Point151.5ºC
Dissociation Constants2.6

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

Safety & regulation

GHS classification

GHS Classification · 4 items

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

Hazard Classes and CategoriesAcute Tox. 2 (100%)

Toxicology

Drug Induced Liver Injury · 4 items

Drug-Induced Liver Injury Severity and Toxicity (DILIst)

ACEMETACIN

DILI Positive

DOI:10.1016/j.drudis.2019.09.022

Effects During Pregnancy and Lactation◉ Summary of Use during Lactation

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

Chemistry & industry

Pharmacology

ATC Code · 3 items

M01AB11

M - Musculo-skeletal system

QM - Musculo-skeletal system

Protein BindingAcemetacin is found highly bound to plasma proteins, reaching a percentage higher than 90% of the administered dose.
Pharmacodynamics · 1 item

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 · 1 item

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.

Biological Half-LifeThe elimination half-life of acemetacin after steady-state is 4.5 hours.
Metabolism/Metabolites · 1 item

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.

Uses & manufacturing

UsesUse (kg; approx.) in Germany (2009): >1000
Use ClassificationPharmaceuticals
Applications · 3 items

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

Suppliers50 total

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]
济南百隆化学有限公司[email protected] · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
Hong Kong Tiansheng New Material Trading Co., Ltd+8617320695765 · [email protected]
Additional notes · 1 item

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

6 records

Linked notes

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