Loxoprofen

HCID 3965CAS 68767-14-6

Basic information

Standard SMILES
CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1
InChIKey
YMBXTVYHTMGZDW-UHFFFAOYSA-N
Molecular formula
C15H18O3
Average molar mass
246.3 g/mol
Monoisotopic mass
246.12559444

Overview

Loxoprofen is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-[(2-oxocyclopentyl)methyl]phenyl group. A prodrug that is rapidly converted into its active trans-alcohol metabolite following oral administration. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a prodrug. It is a monocarboxylic acid and a member of cyclopentanones. It is functionally related to a propionic acid. It is a conjugate acid of a loxoprofen(1-).

Names & identifiers

Preferred name
Loxoprofen
IUPAC
2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid
English name
Loxoprofen
Molecular formula
C15H18O3
Molecular weight
246.31

Names & synonyms

Loxoprofen68767-14-62-(4-((2-Oxocyclopentyl)methyl)phenyl)propanoic acidLoxoprofeneLoxoprofenoLoxoprofen acidLoxoprofenum2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoic acid2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid3583H0GZAPDTXSID1045164CS-600
Show more names
IOXOPROFEN2-[4-(2-OXO-CYCLOPENTYLMETHYL)-PHENYL]-PROPIONIC ACIDA-METHYL-4-[(2-OXOCYCLOPENTYL)METHYL]BENZENEACETIC ACIDLoxoprofen-d6Loxoprofen RS
DTXCID9025164CHEBI:761722-(4-((2-oxocyclopentyl)methyl)phenyl)propionic acid2-OCPPP2-[4-[(2-Oxocyclopentyl)methyl]phenyl]propionic Acidalpha-Methyl-4-((2-oxocyclopentyl)methyl)benzeneacetate sodium salt dihydrateRefChem:924941Koloxo

Database identifiers

CAS
68767-14-6、80382-23-6
PubChem CID
3965
DTXSID
DTXSID1045164
ChEMBL
CHEMBL19299
ChEBI
CHEBI:76172
UNII
3583H0GZAP
EC Number
807-110-5
Nikkaji
J22.351D

Properties

Computed structural properties

XLogP
2.4
Topological polar surface area
54.4 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
4
Heavy atoms
18

Experimental & physicochemical properties

DrugsPharmaceutical

Physicochemical properties

Melting point
108.5 · 108.5-111°
Boiling point
0.3 · bp0.3 190-195°
Density
1.182 · 1.182±0.06 g/cm3(Predicted)
storage temp.
Sealed in dry,Room Temperature
solubility
Chloroform (Slightly), Methanol (Slightly)
form
solid

Safety & regulation

GHS classification

GHS ClassificationNot Classified

Hazard information

Hazard Classes and CategoriesNot Classified

Toxicology

Drug Induced Liver Injury · 4 items

Drug-Induced Liver Injury Severity and Toxicity (DILIst)

Loxoprofen

DILI Positive

DOI:10.1016/j.drudis.2019.09.022

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
hs_code
2918.99.3000
Signal word
Warning
Symbol(GHS)
GHS07
safety_code
22-24/25

Chemistry & industry

Pharmacology

ATC Code · 4 items

M - Musculo-skeletal system

M - Musculo-skeletal system

QM - Musculo-skeletal system

QM - Musculo-skeletal system

Protein Binding99% albumin-bound. At doses of loxoprofen greater than 500 mg/day, clearance of the drug increases as saturation of plasma protein binding occurs at higher doses.
Pharmacodynamics · 1 item

Loxoprofen is a non-selective inhibitor of cyclooxygenase enzymes, which are responsible for the formation of various biologically active pain, fever, and inflammatory mediators. These include prostaglandins, prostacyclin, thromboxane, and arachidonic acid.

Mechanism of Action · 1 item

Loxoprofen itself is a prodrug and carries little-to-no pharmacological activity - it is rapidly metabolized to its trans-alcohol form, which is a potent and non-selective inhibitor of cyclooxygenase. Cyclooxygenase (COX) is present in 2 forms, COX-1 and COX-2, with each serving different functions. COX-1 is present in human cells and is constitutively released, performing cellular housekeeping functions such as mucus production and platelet aggregation. COX-2 is induced in human cells post-injury or due to other stimuli, is triggered to appear in large quantities at the sites of injury/stimuli, and is ultimately responsible for the mediation of inflammation and pain. Loxoprofen's active metabolite inhibits both COX isoforms, resulting in reduced expression of several mediators of pain, inflammation, and fever (e.g. prostaglandins, prostacyclin, thromboxane, etc).

Biological Half-LifeThe elimination half-life of Loxoprofen is approximately 15 hours. Steady concentration is achieved after 2-3 doses.
Metabolism/Metabolites · 1 item

Loxoprofen is a prodrug that is rapidly converted to its active trans-alcohol metabolite by carbonyl reductase in the liver. This same process also results in a cis-alcohol metabolite, though this isomer carries little pharmacological activity. The parent drug has also been observed to undergo oxidation via CYP3A4/5 to two hydroxylated metabolites (M3 and M4) and glucuronidation by UGT2B7 to two glucuronide metabolites (M5 and M6). The alcohol metabolites of loxoprofen also undergo glucuronide conjugation via UGT2B7 to two glucuronide metabolites (M7 and M8) prior to excretion. When applied in topical formulations, loxoprofen is metabolized to its active trans-alcohol form by carbonyl reductase in the skin.

Applications · 2 items

Usesantiinflammatory, analgesic

UsesLoxoprofen is a non-selective nonsteroidal anti-inflammatory drug (NSAID) that has been effective in reducing atherosclerosis in mice by reducing inflammation. Loxoprofen becomes active after metabolism in the body and inhibits the activation of cyclooxygenase.

Suppliers50 total

北京华美互利生物化工010-56205725 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
LGM Pharma1-(800)-881-8210 · [email protected]
Additional notes · 1 item

DefinitionChEBI: A monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-[(2-oxocyclopentyl)methyl]phenyl group. A prodrug that is rapidly converted to its active trans-alcohol metabolite following ora administration.

Related reactions

643 records

Linked notes

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