Nabumetone

HCID 4409CAS 42924-53-8

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

nabumetone42924-53-84-(6-methoxynaphthalen-2-yl)butan-2-oneRelafenNabumetona4-(6-Methoxy-2-naphthyl)-2-butanonenabumetonNabumetonumBRL-147774-(6-Methoxy-2-naphthalenyl)-2-butanoneDTXSID4045472LW0TIW155Z
이름 더 보기
relifexbrl147777Nabumetone RSNaftobumedoneNabumetone CRSNABUMETONE USP
2-Butanone, 4-(6-methoxy-2-naphthalenyl)-NSC-758623Nabumetone 750 mgCHEBI:7443DTXCID2025472Nabumetone [USAN:USP:INN:BAN:JAN]ApoNabumetoneRhoxal nabumetone

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

실험 및 물리화학적 성질

Drugs · 2건

Pharmaceuticals

Pharmaceuticals -> Listed in ZINC15

LogP · 2건

3.1

3.45

Solubility · 2건

Practically insoluble

1.93e-03 g/L

Human Drugs · 4건

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

FDA approved drugs -> Active ingredient

FDA approved drugs -> Active ingredient

Pharmaceuticals

Melting Point · 2건

78-82

80 °C

Physical DescriptionSolid

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

화학적 성질

White Powder

안전 및 규제

GHS 분류

GHS Classification · 5건

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

Hazard Classes and CategoriesAcute Tox. 4 (42.9%)

안전 및 보호

Protective Action Criteria (PAC) · 3건

1.0 [mg/m3]

11 [mg/m3]

66 [mg/m3]

독성 정보

Hepatotoxicity · 1건

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 · 6건

Drug Induced Liver Injury Rank (DILIrank 2.0)

Nabumetone

Ambiguous-DILI-concern

3

Warnings & precautions

DOI:10.1016/j.drudis.2016.02.015

Effects During Pregnancy and Lactation◉ Summary of Use during Lactation

안전 데이터

wgk
2
rtecs
EL9085000
HS 번호
2914500000
risk_code
22-40
hazard_code
Xn
safety_code
36/37

화학 및 산업

약리 정보

ATC Code · 3건

M01AX01

M - Musculo-skeletal system

QM - Musculo-skeletal system

Protein Binding6-MNA is over 99% bound to plasma proteins, likely albumin. The unbound fraction is 0.1-0.2% and remains proportional in the dose range of 1000-2000mg
Pharmacodynamics · 1건

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 · 1건

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.

Biological Half-Life6-MNA has a mean half-life of 24 hours with a range of 19-36 hours.
Metabolism/Metabolites · 2건

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.

용도 및 제조

UsesUse (kg; approx.) in Germany (2009): >750
Use ClassificationPharmaceuticals
응용 분야 · 3건

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.

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]
湖北威德利化学试剂有限公司181-6332-1995 18062128043 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
추가 설명 · 1건

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.

관련 반응

19건

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