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Acemetacin

CAT: 0013-GTR19162129-02Size: 1 gDry Ice: NoHazardous: No
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Description
Acemetacin (Emflex) is a non-steroidal anti-inflammatory drug and a glycolic acid ester of indometacin that is a cyclooxygenase inhibitor. (In Vitro) :Acemetacin (TVX 1322) is a non-steroidal anti-inflammatory drug, used for the treatment of osteoarthritis, rheumatoid arthritis, lower back pain, and relieving post-operative pain. Acemetacin (TVX 1322), a glycolic acid ester of indometacin, acts as a prodrug; in the body, it is metabolized to indometacin, which then acts as an inhibitor of cyclooxygenase, producing the anti-inflammatory effects. An advantage of Acemetacin (TVX 1322) is that it reduces gastric damage when compared to indometacin.
CAS Number
53164-05-9
Product Name Alternative
Acemetacin | Rantudil | K 708 | K-708 | K708
Field of Research
Pharmacology & Drug Discovery
Purity
>98% (HPLC)
Solubility
Ethanol: 58 mg/mL warmed (139.48 mM) ; DMSO: 83 mg/mL (199.6 mM)
Smiles
O=C (OCC (O) =O) CC1=C (C) N (C (C2=CC=C (Cl) C=C2) =O) C3=C1C=C (OC) C=C3
Molecular Formula
C21H18ClNO6
Molecular Weight
415.82
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
1H-Indole-3-acetic acid, 1- (4-chlorobenzoyl) -5-methoxy-2-methyl-, carboxymethyl ester

Chemical Information

Acemetacin

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.

CAS Number53164-05-9
PubChem CID1981
IUPAC Name2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid
Molecular FormulaC21H18ClNO6
Molecular Weight415.8
XLogP4.2
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count29
Formal Charge0
Complexity620
SMILES
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCC(=O)O
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
Chemical Structure
2D Structure
2D structure of Acemetacin
CAS: 53164-05-9
CID: 1981
Formula: C21H18ClNO6
MW: 415.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight415.8
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass415.0822650
Monoisotopic Mass415.0822650
Topological Polar Surface Area94.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity620
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
B1440-5.1Acemetacin
CS-O-11819Acemetacin-d4
HY-B0482R-01Acemetacin (Standard)
HY-B0482S1Acemetacin-13C6
MBS385212-01Acemetacin (Emflex)

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