기본 정보
- 표준 SMILES
COc1ccc2cc(CCC(C)=O)ccc2c1- InChIKey
BLXXJMDCKKHMKV-UHFFFAOYSA-N- 분자식
- C15H16O2
- 평균 분자량
- 228.29 g/mol
- 단동위원소 질량
- 228.11502975
개요
Nabumetone is a methyl ketone that is 2-butanone in which one of the methyl hydrogens at position 4 is replaced by a 6-methoxy-2-naphthyl group. A prodrug that is converted to the active metabolite, 6-methoxy-2-naphthylacetic acid, following oral administration. It is shown to have a slightly lower risk of gastrointestinal side effects than most other non-steroidal anti-inflammatory drugs. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a prodrug and a cyclooxygenase 2 inhibitor. It is a methoxynaphthalene and a methyl ketone.
이름 및 식별자
- 우선 이름
- Nabumetone
- IUPAC
- 4-(6-methoxynaphthalen-2-yl)butan-2-one
- 영어명
- Nabumetone
- 분자식
- C15H16O2
- 분자량
- 228.29
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
42924-53-8- PubChem CID
- 4409
- DTXSID
DTXSID4045472- ChEMBL
CHEMBL1070- ChEBI
CHEBI:7443- UNII
- LW0TIW155Z
- EC Number
- 641-917-1
- Nikkaji
- J16.442I
물성
구조 계산 물성
- XLogP
- 3.1
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 17
- 형식 전하
- 0
- 복잡도
- 262
실험 및 물리화학적 성질
Drugs
Pharmaceuticals
Pharmaceuticals -> Listed in ZINC15
LogP
3.1
3.45
Solubility
Practically insoluble
1.93e-03 g/L
Human Drugs
Breast Feeding; Lactation; Milk, Human; Analgesic Agents; Anti-inflammatory Agents, Nonsteroidal
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
Pharmaceuticals
Melting Point
78-82
80 °C
Collision Cross Section
148.38 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
148 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
물리화학적 성질
- 녹는점
- 80 · 80-810C
- 끓는 점
- 330.1 °C · 330.1°C (rough estimate)
- 밀도
- 1.0657 · 1.0657 (rough estimate)
- 굴절률
- 1.5542 · 1.5542 (estimate)
- 저장 조건
- 2 · Sealed in dry,2-8°C
- 용해도
- 알코올이나 클로로포름에 용해됨
- 물리적 상태
- Solid
- 색상
- 하얀색
- 수용성
- 6 mg/L · 6mg/L(22.5℃)
- BCS Class
- 2 · 2/4
- 주요 응용
- 법의학 및 독성학의약품(소분자)수의사
- InChI
- InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3
- InChIKey
- BLXXJMDCKKHMKV-UHFFFAOYSA-N
- SMILES
- CC(=O)CCC1=CC=C2C(=C1)C=CC(OC)=C2
- NIST
- Nabumetone(42924-53-8)
화학적 성질
White Powder
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 14.3% (1 of 7) of reports.
Warning
H302 (42.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 7 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
안전 및 보호
Protective Action Criteria (PAC)
1.0 [mg/m3]
11 [mg/m3]
66 [mg/m3]
독성 정보
Hepatotoxicity
Prospective studies show that 1% to 5% of patients taking nabumetone experience at least transient serum aminotransferase elevations. These may resolve even with drug continuation. Marked aminotransferase elevations (above 3 times ULN) occur in 0.5% of patients, a rate similar to that in placebo treated controls. Clinically apparent liver injury with jaundice from nabumetone is rare and in large clinical trials, no instances of acute liver injury with jaundice were reported. Since its approval and release, nabumetone has been reported to cause rare instances of serious hepatic adverse events (~1.3 per million prescriptions), but there have been no cases of clinically apparent liver injury due to nabumetone described in the published literature. Furthermore, nabumetone is not mentioned as a cause in large case series on drug induced liver injury or acute liver failure. Thus, the latency, clinical features and outcome of nabumetone induced liver injury have not been described and clinically apparent hepatotoxicity due to nabumetone must be very rare.
Drug Induced Liver Injury
Drug Induced Liver Injury Rank (DILIrank 2.0)
Nabumetone
Ambiguous-DILI-concern
3
Warnings & precautions
DOI:10.1016/j.drudis.2016.02.015
안전 데이터
- wgk
- 2
- rtecs
- EL9085000
- HS 번호
- 2914500000
- risk_code
- 22-40
- hazard_code
- Xn
- safety_code
- 36/37
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
ATC Code
M01AX01
M - Musculo-skeletal system
QM - Musculo-skeletal system
Pharmacodynamics
NSAIDs, like nabumetone, are well established as analgesics. NSAIDs reduce both peripheral and central sensitization of nociceptive neurons due to inflammation which contribute to hyperalgesia and allodynia. This sensitization occurs through reducing the action potential threshold in peripheral neurons, reducing the intensity of painful stimuli needed to produce a painful sensation. Centrally, activation of dorsal horn neurons occurs along with increased release of glutamate, calcitonin gene-related peptide (CGRP), and substance P which increase the transmission of painful stimuli. Coupled with this is an inhibition glycinergic neurons which normally inhibit pain transmission, a phenomenon known as disinhibition. Increased activity ofn-methyl d-aspartate (NMDA) and α-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid (AMPA) receptors leads to the establishment of central sensitization, allowing both mild painful and innocuous stimuli to produce action potentials in nociceptive projection neurons. NSAIDs are effective in reducing mild-moderate acute and chronic nociceptive pain, however, the usefulness of NSAIDs in neuropathic pain is limited. The anti-inflammatory effect of NSAIDs is mediated by preventing vasodilation, increases in vascular permeability, and the release of cytokines from endothelial cells. These three effects together prevent immunocompetent cells from migrating to the site of injury thereby preventing additional damage and inflammation due to activation of the immune system at the site of damage. PGs also modulate T-helper cell activation and differentiation, an activity which is thought to be of importance in arthritic conditions. The anti-pyretic effect of NSAIDs is mediated through preventing increases in temperature by prostaglandins (PGs) via the hypothalamus. Activation of this process by other inflammatory mediators relies upon subsequent action by PGs, therefore NSAIDs are able to reduce fever due to these mediators as well. The adverse effects of NSAIDs are related to their therapeutic effects. The same vasodilatory action which occurs in inflammation also serves to regulate blood flow to the kidneys through the afferent renal arteries. NSAIDs are widely known as nephrotoxic agents as the reduction in PGs produces vasoconstriction of these arteries resulting in reduced blood flow to the kidneys and a subsequent decline in renal function. Reductions in mucus and HCO<sub>3</sub><sup>-</sup> secretion in the stomach increases the risk of ulceration by limiting the protection mediated by PGs. Lastly, COX-2 selective agents like nabumetone can unbalance prothrombotic and antithrombotic prostanoid generation leading to increased platelet aggregation and increased risk of thrombosis.
Mechanism of Action
Nabumetone's active metabolite, 6-MNA, is an inhibitor of both COX-1 and COX-2 although it exhibits some COX-2 selectivity. Inhibition of COX-1 and COX-2 reduces conversion of arachidonic acid to PGs and thromboxane (TXA<sub>2</sub>). This reduction in prostanoid production is the common mechanism that mediates the effects of nambutone. PGE<sub>2</sub> is the primary PG involved in modulation of nociception. It mediates peripheral sensitization through a variety of effects. PGE<sub>2</sub> activates the G<sub>q</sub>-coupled EP<sub>1</sub> receptor leading to increased activity of the inositol trisphosphate/phospholipase C pathway. Activation of this pathway releases intracellular stores of calcium which directly reduces action potential threshold and activates protein kinase C (PKC) which contributes to several indirect mechanisms. PGE<sub>2</sub> also activates the EP<sub>4</sub> receptor, coupled to G<sub>s</sub>, which activates the adenylyl cyclase/protein kinase A (AC/PKA) signaling pathway. PKA and PKC both contribute to the potentiation of transient receptor potential cation channel subfamily V member 1 (TRPV1) potentiation, which increases sensitivity to heat stimuli. They also activate tetrodotoxin-resistant sodium channels and inhibit inward potassium currents. PKA further contributes to the activation of the P2X3 purine receptor and sensitization of T-type calcium channels. The activation and sensitization of depolarizing ion channels and inhibition of inward potassium currents serve to reduce the intensity of stimulus necessary to generate action potentials in nociceptive sensory afferents. PGE<sub>2</sub> act via EP<sub>3</sub> to increase sensitivity to bradykinin and via EP<sub>2</sub> to further increase heat sensitivity. Central sensitization occurs in the dorsal horn of the spinal cord and is mediated by the EP<sub>2</sub> receptor which couples to G<sub>s</sub>. Pre-synaptically, this receptor increases the release of pro-nociceptive neurotransmitters glutamate, CGRP, and substance P. Post-synaptically it increases the activity of AMPA and NMDA receptors and produces inhibition of inhibitory glycinergic neurons. Together these lead to a reduced threshold of activating, allowing low intensity stimuli to generate pain signals. PGI<sub>2</sub> is known to play a role via its G<sub>s</sub>-coupled IP receptor although the magnitude of its contribution varies. It has been proposed to be of greater importance in painful inflammatory conditions such as arthritis. By limiting sensitization, both peripheral and central, via these pathways NSAIDs can effectively reduce inflammatory pain. PGI<sub>2</sub> and PGE<sub>2</sub> contribute to acute inflammation via their IP and EP<sub>2</sub> receptors. Similarly to β adrenergic receptors these are G<sub>s</sub>-coupled and mediate vasodilation through the AC/PKA pathway. PGE<sub>2</sub> also contributes by increasing leukocyte adhesion to the endothelium and attracts the cells to the site of injury. PGD<sub>2</sub> plays a role in the activation of endothelial cell release of cytokines through its DP<sub>1</sub> receptor. PGI<sub>2</sub> and PGE<sub>2</sub> modulate T-helper cell activation and differentiation through IP, EP<sub>2</sub>, and EP<sub>4</sub> receptors which is believed to be an important activity in the pathology of arthritic conditions. By limiting the production of these PGs at the site of injury, NSAIDs can reduce inflammation. PGE<sub>2</sub> can cross the blood-brain barrier and act on excitatory G<sub>q</sub> EP<sub>3</sub> receptors on thermoregulatory neurons in the hypothalamus. This activation triggers an increase in heat-generation and a reduction in heat-loss to produce a fever. NSAIDs prevent the generation of PGE<sub>2</sub> thereby reducing the activity of these neurons. The adverse effects of NSAIDs stem from the protective and regulatory roles of prostanoids which have been well-characterized. PGI<sub>2</sub> and PGE<sub>2</sub> regulate blood flow to the kidney by similar mechanisms to the vasodilation they produce in inflammation. Prevention of this regulation by NSAIDs produces vasoconstriction which limits renal function by reducing blood flow and the hydrostatic pressure which drives filtration. PGE<sub>2</sub> also regulates gastric protection via EP<sub>3</sub> receptors which are, in this location, coupled to G<sub>i</sub> which inhibits the AC/PKA pathway. This reduces the secretion of protons by H<sup>+</sup>/K<sup>+</sup> ATPase in parietal cells and increases the secretion of mucus and HCO<sub>3</sub><sup>-</sup> by superficial endothelial cells. Disruption of this protective action by NSAIDs lead to ulceration of the gastric mucosa. Lastly, disruption of PGI<sub>2</sub>, which opposes platelet aggregation, generation by COX-2 selective agents leads to an imbalance with TXA<sub>2</sub> generated by COX-1, which promotes aggregation of platelets, leading to increased risk of thrombosis. Since nabumetone is somewhat COX-2 selective it is thought to promote this imbalance and increase thrombotic risk.
Metabolism/Metabolites
Nabumetone is reduced to 3-hydroxy nabumetone by the aldo-keto reductase-1C family and by corticosteroid 11-beta-dehydrogenase. It then undergoes oxidative cleavage by CYP1A2 to 6-MNA, the active metabolite. 6-MNA is eliminated by O-demethylation by CYP2C9 to 6-hydroxy-2-naphthylacetic acid (6-HNA). Both 6-MNA and 6-HNA are further converted to conjugates. Other metabolites are generated through a mix of ketone reduction and O-demethylation along with subsequent conjugation. Glucuronide conjugates of several metabolites have been found to become further conjugated to glycine residues.
Nabumetone has known human metabolites that include 4-hydroxy-4-(6-methoxynaphthalen-2-yl)butan-2-one.
FDA Pharmacological Classification
LW0TIW155Z
NABUMETONE
Mechanisms of Action [MoA] - Cyclooxygenase Inhibitors
Chemical Structure [CS] - Anti-Inflammatory Agents, Non-Steroidal
Established Pharmacologic Class [EPC] - Nonsteroidal Anti-inflammatory Drug
Nabumetone is a Nonsteroidal Anti-inflammatory Drug. The mechanism of action of nabumetone is as a Cyclooxygenase Inhibitor.
MeSH Pharmacological Classification
Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects.
A subclass of cyclooxygenase inhibitors with specificity for CYCLOOXYGENASE-2.
Absorption, Distribution and Excretion
Nabumetone is well-absorbed from the GI tract and undergoes significant first pass metabolism resulting in approximately 35% being converted to the active metabolite, 6-MNA. Tmax for 6-MNA varies widely with a mean values of 3 and 11 hours reported in official product monographs, and described as 9-12 hours in published literature Administration with food increases Cmax by 33% and increases absorption rate. If formulated as a suspension the Cmax increases and the Tmax is reduced by 0.8 hours while the all other pharmacokinetic parameters remain unchanged.
Most drug is eliminated via hepatic metabolism with minimal to no parent drug detectable in the plasma. 80% of the dose is then excreted by the kidneys and 10% in the feces. It does not appear to undergo enterohepatic recirculation.
The Vd of 6-MNA reported after administration of a single dose is 0.1-0.2 L/kg or approximately 5-10 L. Vdss reported in official product labeling is approximately 53 L.
6-MNA has an apparent steady-state clearance of 20 - 30 mL/min.
용도 및 제조
응용 분야
개요Nabumetone is a non-acidic, nonsteroidal antiinflammatory agent formally related to naproxen. Its main circulating metabolite is 6-methoxy-2-naphthylacetic acid (α-nornaproxen). Administered once daily (Tsub>1/2 * 30 hrs), nabumetone is reported to be effective in the treatment of rheumatoid and osteoarthritis.
용도Nabumetone is an anti-inflammatory and antibacterial agent (1). A non-steroidal anti-inflammatory prodrug used for treatment of inflammatory and degenerative rheumatic diseases.
일반 설명Nabumetone (Relafen), a nonacidic NSAID prodrug, isclassified as an arylacetic acid, because it undergoes rapidhepatic metabolism to its active metabolite, 6-methoxy-2-naphthylacetic acid. Similar to the other arylacetic aciddrugs, it is used in short- or long-term management of RAand OA. Being nonacidic, it does not produce significantprimary insult to the GI mucosa lining and also has no effecton prostaglandin synthesis in gastric mucosa, thus producingminimum secondary GI damage when comparedwith other conventional NSAIDs.
상·하류 제품 정보
상류 원료
공급사50 곳
추가 설명
정의ChEBI: A methyl ketone that is 2-butanone in which one of the methyl hydrogens at position 4 is replaced by a 6-methoxy-2-naphthyl group. A prodrug that is converted to the active metabolite, 6-methoxy-2-naphthylacetic acid, following oral administration. It is s own to have a slightly lower risk of gastrointestinal side effects than most other non-steroidal anti-inflammatory drugs.
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