Ketorolac

HCID 3826CAS 66635-83-4

Grundinformationen

Standard-SMILES
O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O
InChIKey
OZWKMVRBQXNZKK-UHFFFAOYSA-N
Summenformel
C15H13NO3
Durchschnittliche Molmasse
255,27 g/mol
Monoisotopische Masse
255,08954328

Überblick

Ketorolac is a racemate comprising equimolar amounts of (R)-(+)- and (S)-()-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid. While only the (S)-() enantiomer is a COX1 and COX2 inhibitor, the (R)-(+) enantiomer exhibits potent analgesic activity. A non-steroidal anti-inflammatory drug, ketorolac is mainly used (generally as the tromethamine salt) for its potent analgesic properties in the short-term management of post-operative pain, and in eye drops to relieve the ocular itching associated with seasonal allergic conjunctivitis. It was withdrawn from the market in many countries in 1993 following association with haemorrhage and renal failure. It has a role as a non-steroidal anti-inflammatory drug, an analgesic, a cyclooxygenase 2 inhibitor and a cyclooxygenase 1 inhibitor. It contains a (R)-ketorolac and a (S)-ketorolac. It is a conjugate acid of a ketorolac(1-).

Namen und Bezeichner

Bevorzugter Name
Ketorolac
IUPAC
5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
Englischer Name
Ketorolac
Summenformel
C15H13NO3
Molmasse
255.27

Namen und Synonyme

ketorolac74103-06-3KetorolacoKetorolacum(+-)-Ketorolacrac-ketorolacDTXSID8023189CHEBI:6129YZI5105V0L(+-)-5-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acidDTXCID5031891H-Pyrrolizine-1-carboxylic acid, 2,3-dihydro-5-benzoyl-, (+-)-
Weitere Namen anzeigen
Ketorolac acidFluoxetinAcular(S)-KetorolacDolacrs37619LixidolTm-asynToratex
5-(benzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid1H-Pyrrolizine-1-carboxylic acid, 5-benzoyl-2,3-dihydroRefChem:55433M01AB15S01BC055-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid66635-83-4Ketorolacum [Latin]

Datenbank-Bezeichner

CAS
66635-83-4、74103-06-3
PubChem CID
3826
DTXSID
DTXSID8023189
ChEMBL
CHEMBL469
ChEBI
CHEBI:6129
UNII
YZI5105V0L
EC Number
616-049-1
Nikkaji
J1.487.487I

Eigenschaften

Berechnete Struktureigenschaften

XLogP
1,9
Polarare Oberfläche (TPSA)
59,3 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
3
Frei drehbare Bindungen
3
Schwere Atome
19

Experimentelle und physikochemische Eigenschaften

Drugs · 2 Einträge

Pharmaceuticals

Pharmaceuticals -> Analgesics and anti-inflammatories

LogP · 2 Einträge

2.1

2.72

Solubility5.13e-01 g/L
Human Drugs · 2 Einträge

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

Pharmaceuticals

Melting Point · 2 Einträge

162-165 °C (tromethamine salt)

165 - 167 °C (tromethamine salt)

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt
160 · 160-161°C
Siedepunkt
493.2 · 493.2±40.0 °C(Predicted)
Dichte
1.33 · 1.33±0.1 g/cm3(Predicted)
storage temp.
2 · 2-8°C
Löslichkeit
Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand
Solid

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 24-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19373
Hazard Classes and CategoriesAcute Tox. 3 (100%)

Toxikologische Informationen

Hepatotoxicity · 1 Eintrag

Prospective studies show that up to 1% of patients taking ketorolac experience at least transient serum aminotransferase elevations. These may resolve even with drug continuation. Marked aminotransferase elevations above 3 times the upper limit of normal (ULN) occur in less than 1% of patients. Clinically apparent liver injury with jaundice from ketorolac has not been described in any detail so that the latency, clinical features and prognosis of injury is unknown. Ketorolac is not mentioned as an etiologic agent in large case series on drug induced liver injury or acute liver failure from the United States. However, the antiplatelet activity of ketorolac can lead to complications mostly due to platelet dysfunction and bleeding, and several instances of hepatic rupture and subcapsular hepatic hematomas have been reported with its use which might present clinically as acute liver injury.

Adverse EffectsDrug-Drug Interactions
Toxicity Summary · 1 Eintrag

High quantities or prolonged use of ketorolac can lead to hepatotoxicity and nephrotoxicity. In addition, ketorolac can cause multiple skin disorders, such as toxic epidermal necrolysis. Anaphylactic shock has been characterized due to ketorolac overdose.

Drug Induced Liver Injury · 6 Einträge

Benchmark Dataset for the Liver Toxicity Knowledge Base (LTKB)

ketorolac

Toradol®

NSAIDs

3

less-DILI-concern drugs

Effects During Pregnancy and Lactation◉ Summary of Use during Lactation

Sicherheitsdaten

ridadr
3249
hs_code
2933998090
Toxizität
LD50 orally in mice: ~200 mg/kg (Rooks)
hazard_class
6.1(a)
packing_group
II

Chemie und Industrie

Pharmakologische Informationen

ATC Code · 5 Einträge

S01BC05

M - Musculo-skeletal system

S - Sensory organs

QM - Musculo-skeletal system

QS - Sensory organs

Protein Binding>99% of Ketorolac is plasma protein bound.
Pharmacodynamics · 1 Eintrag

Ketorolac is a non-selective NSAID and acts by inhibiting both COX-1 and COX-2 enzymes which are normally responsible for converting arachidonic acid to prostaglandins. The COX-1 enzyme is constitutively active and can be found in platelets, gastric mucosa, and vascular endothelium. On the other hand, the COX-2 enzyme is inducible and mediates inflammation, pain and fever. As a result, inhibition of the COX-1 enzyme is linked to an increased risk of bleeding and risk of gastric ulceration, while the desired anti-inflammatory and analgesic properties are linked to inhibition of the COX-2 enzyme. Therefore, despite it's effectiveness in pain management, ketorolac should not be used long-term since this increases the risk of serious adverse effects such as gastrointestinal bleeding, peptic ulcers, and perforations.

Mechanism of Action · 1 Eintrag

Ketorolac inhibits key pathways in prostaglandin synthesis which is crucial to it's mechanism of action. Although ketorolac is non-selective and inhibits both COX-1 and COX-2 enzymes, it's clinical efficacy is derived from it's COX-2 inhibition. The COX-2 enzyme is inducible and is responsible for converting arachidonic acid to prostaglandins that mediate inflammation and pain. By blocking this pathway, ketorolac achieves analgesia and reduces inflammation. Ketorolac is administered as a racemic mixture; however, the "S" enantiomer is largely responsible for it's pharmacological activity.

Biological Half-Life · 1 Eintrag

Ketorolac tromethamine is administered as a racemic mixture, therefore the half-life of each enantiomer must be considered. The half life of the S-enantiomer is ~2.5 hours, while the half life of the R-enantiomer is ~5 hours. Based on this data, the S enantiomer is cleared about twice as fast as the R enantiomer.

Metabolism/Metabolites · 1 Eintrag

Ketorolac is heavily metabolized via hydroxylation or conjugation in the liver; however, it appears that the key metabolic pathway is glucuronic acid conjugation. Enzymes involved in phase I metabolism include CYP2C8 and CYP2C9, while phase II metabolism is carried out by UDP-glucuronosyltransferase (UGT) 2B7.

Verwendung und Herstellung

UsesUse (kg) in USA (2002): 591
Use ClassificationPharmaceuticals

Anwendungen

Verwendenantiarrhythmic

Anbieter4 Anbieter

四川省维克奇生物科技有限公司18108052721 17743264324 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
上海宣月科技有限公司15216675652 · [email protected]
上海索本生物科技有限公司15088289376;13917786310 · [email protected]

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