Ketorolac

HCID 3826

Basic information

CAS
66635-83-4
Standard SMILES
O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O
InChIKey
OZWKMVRBQXNZKK-UHFFFAOYSA-N
Molecular formula
C15H13NO3
Average molar mass
255.27 g/mol
Monoisotopic mass
255.08954328

Overview

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 It was withdrawn from the market in many countries in 1993 following association with haemorrhage and renal failure.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-).

Names & identifiers

Preferred name
Ketorolac
IUPAC
5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
English name
Ketorolac
Molecular formula
C15H13NO3
Molecular weight
255.27

Names & synonyms

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-, (+-)-
Show more names
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]

Database identifiers

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

Properties

Computed structural properties

XLogP
1.9
Topological polar surface area
59.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
3
Heavy atoms
19

Experimental & physicochemical properties

Drugs · 2 items

Pharmaceuticals

Pharmaceuticals -> Analgesics and anti-inflammatories

LogP · 2 items

2.1

2.72

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

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

Pharmaceuticals

Melting Point · 2 items

162-165 °C (tromethamine salt)

165 - 167 °C (tromethamine salt)

Physical DescriptionSolid

Physicochemical properties

Melting point
160 · 160-161°C
Boiling point
493.2 · 493.2±40.0 °C(Predicted)
Density
1.33 · 1.33±0.1 g/cm3(Predicted)
storage temp.
2 · 2-8°C
solubility
Chloroform (Slightly), Methanol (Slightly)
form
Solid

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

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

Toxicology

Hepatotoxicity · 1 item

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 item

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 items

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

Safety data

ridadr
3249
hs_code
2933998090
Toxicity
LD50 orally in mice: ~200 mg/kg (Rooks)
Signal word
Warning
Symbol(GHS)
GHS07
hazard_class
6.1(a)

Chemistry & industry

Pharmacology

ATC Code · 5 items

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 item

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 item

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 item

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 item

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.

Uses & manufacturing

UsesUse (kg) in USA (2002): 591
Use ClassificationPharmaceuticals
Applications · 4 items

Usesantiarrhythmic

Usesprostaglandin F2a analogue

UsesKetorolac-d5 is a labeled analogue of Ketorolac, a Prostaglandin biosynthesis inhibitor. Analgesic; anti-inflammatory.

General DescriptionKetorolac tromethamine (Toradol), marketed as a mixture of(R)- and (S)-ketorolac enantiomers, is a potent NSAID analgesicindicated for the treatment of moderately severe, acutepain. It should be noted that the pharmacokinetic dispositionof ketorolac in humans is subject to marked enantioselectivity.Thus, it is important to monitor the individual blood levelsso an accurate assessment of its therapeutic action can bemade correctly. However, it should be noted that, beingone of the conventional NSAIDs with highest risk of GIcomplications, its administration should not exceed 5 days.

Suppliers4 total

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]
Additional notes · 1 item

DefinitionChEBI: 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 cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-steroidal anti-inflammatory drug and an analgesic. It contains a (R)-ketorolac and a (S)-ketorolac. It is a conjugate acid of a ketorolac(1-).

Related reactions

15 records

Compound notes

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