홈MCP워크벤치Skills
홈워크벤치알림마이페이지
Huagongshe 오픈 프로젝트:[email protected]AI 접속: llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.7.8
  1. 홈
  2. /화합물

Tolcapone

HCID 4659569
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
134308-13-7
표준 SMILES
Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1
InChIKey
MIQPIUSUKVNLNT-UHFFFAOYSA-N
분자식
C14H11NO5
평균 분자량
273.24 g/mol
단동위원소 질량
273.06372245

개요

Tolcapone is benzophenone substituted on one of the phenyl rings at C-3 and C-4 by hydroxy groups and at C-5 by a nitro group, and on the other phenyl ring by a methyl group at C-4. It is an inhibitor of catechol O-methyltransferase. It has a role as an EC 2.1.1.6 (catechol O-methyltransferase) inhibitor and an antiparkinson drug. It is a member of benzophenones, a member of catechols and a member of 2-nitrophenols.

이름 및 식별자

우선 이름
Tolcapone
IUPAC
(3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone
영어명
Tolcapone
분자식
C14H11NO5
분자량
273.24

이름 및 동의어

Tolcapone134308-13-7Tasmar3,4-Dihydroxy-4'-methyl-5-nitrobenzophenoneRo 40-7592(3,4-Dihydroxy-5-nitrophenyl)(4-methylphenyl)methanoneRo-40-7592(3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanoneDTXSID3023685Methanone, (3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)-TolcaponaCIF6334OLY
이름 더 보기
ro40-7592TALCAPONETOLOCAPONED7-TolcaponeTOLCAPONE USPTolcaponeTolcaponeTolcapone (200 mg)Tolcapone USP/EP/BP
5-(4-methylbenzoyl)-3-nitrobenzene-1,2-diolRo-407592DTXCID9036853,4-dihydroxy-5-nitro-4'-methylbenzophenone4'-methyl-3,4-dihydroxy-5-nitrobenzophenoneCHEBI:63630N04BX015-[(4-METHYLPHENYL)CARBONYL]-3-NITROBENZENE-1,2-DIOL

데이터베이스 식별자

CAS
134308-13-7
PubChem CID
4659569
DTXSID
DTXSID3023685

물성

구조 계산 물성

XLogP
3.3
극성 표면적
103 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
5
회전 가능 결합 수
2
무거운 원자 수
20
형식 전하
0
복잡도
372

실험 및 물리화학적 성질

Drugs · 2건

Pharmaceuticals -> Listed in ZINC15

Pharmaceuticals

LogP · 2건

4

2.9

Solubility5.69e-02 g/L
Human Drugs · 4건

Breastfeeding; Lactation; Antiparkinson Agents; Catechol O-Methyltransferase Inhibitors;

FDA approved drugs -> Active ingredient

EMA approved medicines: Human medicine

FDA approved drugs -> Active ingredient

Physical DescriptionSolid
Collision Cross Section162.8 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID3023685]

물리화학적 성질

녹는점
126 · 126-1280C
끓는 점
485.6 · 485.6±45.0 °C(Predicted)
밀도
1.419 · 1.419±0.06 g/cm3(Predicted)
저장 조건
2 · 2-8°C
용해도
15 mg/mL · DMSO: ≥15mg/mL
산도 계수 (pKa)
4.78 · 4.78±0.38(Predicted)

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Warning

H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAquatic Acute 1 (100%)

독성 정보

TreatmentHospitalization is advised. General supportive care is indicated. (L1712) Tolcapone-induced dyskinesia can be counteracted by decreasing the dose of L-DOPA (Wikipedia).
Health Effects · 1건

Tolcapone has demonstrated significant hepatotoxicity that limits the drug's utility. Other side effects that result from the administration of Tolcapone regard the increase in dopaminergic activity, digestive symptoms and liver function. Treatment with tolcapone runs the risk of eliciting or prolonging dyskinesia. (Wikipedia)

Hepatotoxicity · 1건

Tolcapone has been reported to cause serum aminotransferase elevations above 3 times the upper limit of normal in 1% to 5% of patients. While these abnormalities are usually asymptomatic and self-limiting, some persist if therapy is continued and resolved only with stopping tolcapone. More importantly, tolcapone has been implicated in several cases of severe, clinically apparent acute liver injury and at least three cases of death from acute liver failure. The onset of injury was insidious, arising 1 to 5 months after starting treatment. The pattern of serum enzyme elevations was hepatocellular and the clinical phenotype was similar to acute viral hepatitis. Immunoallergic manifestations were not present, but some patients had autoantibodies of unclear significance. Because of these reports, regular monitoring of serum aminotransferase levels has been mandated (every 2 to 4 weeks for the first 6 months of treatment and as clinically indicated thereafter) during tolcapone therapy, and treatment should be promptly discontinued if ALT or AST levels rise above twice the upper limit of the normal range or if signs or symptoms of liver injury are present.

화학 및 산업

약리 정보

ATC Code · 3건

N04BX01

N - Nervous system

QN - Nervous system

Protein Binding> 99.9% (to serum albumin)
Pharmacodynamics · 1건

Tolcapone is a potent, selective, and reversible inhibitor of catechol-O-methyltransferase (COMT). In humans, COMT is distributed throughout various organs. COMT catalyzes the transfer of the methyl group of S-adenosyl-L-methionine to the phenolic group of substrates that contain a catechol structure. Physiological substrates of COMT include dopa, catecholamines (dopamine, norepinephrine, epinephrine) and their hydroxylated metabolites. The function of COMT is the elimination of biologically active catechols and some other hydroxylated metabolites. COMT is responsible for the elimination of biologically active catechols and some other hydroxylated metabolites. In the presence of a decarboxylase inhibitor, COMT becomes the major metabolizing enzyme for levodopa catalyzing it to 3-methoxy-4-hydroxy-L-phenylalanine (3-OMD) in the brain and periphery. When tolcapone is given in conjunction with levodopa and an aromatic amino acid decarboxylase inhibitor, such as carbidopa, plasma levels of levodopa are more sustained than after administration of levodopa and an aromatic amino acid decarboxylase inhibitor alone. It is believed that these sustained plasma levels of levodopa result in more constant dopaminergic stimulation in the brain, leading to greater effects on the signs and symptoms of Parkinson's disease in patients as well as increased levodopa adverse effects, sometimes requiring a decrease in the dose of levodopa.

Mechanism of Action · 1건

The precise mechanism of action of tolcapone is unknown, but it is believed to be related to its ability to inhibit COMT and alter the plasma pharmacokinetics of levodopa, resulting in an increase in plasma levodopa concentrations. The inhibition of COMT also causes a reduction in circulating 3-OMD as a result of decreased peripheral metabolism of levodopa. This may lead to an increase distribution of levodopa into the CNS through the reduction of its competitive substrate, 3-OMD, for transport mechanisms. Sustained levodopa concentrations presumably result in more consistent dopaminergic stimulation, resulting in greater reduction in the manifestations of parkinsonian syndrome.

관련 반응

1건
반응 기록 만들기
HRID 1231867 반응식
HRID 1231867생성물로Training data from https://doi.org/10.1039/C8SC04228D (5/10)

화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
ChEMBL
CHEMBL1324
ChEBI
CHEBI:63630
UNII
CIF6334OLY
EC Number
694-343-9
Nikkaji
J459.846F
물리적 상태
가루
색상
노란색
안정성
1 · 제공된 대로 구매일로부터 1년 동안 안정적입니다. DMSO 또는 에탄올 용액은 -20°C에서 최대 2개월 동안 보관할 수 있습니다.
주요 응용
의약품(소분자)
InChI
InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
InChIKey
MIQPIUSUKVNLNT-UHFFFAOYSA-N
SMILES
C(C1=CC([N+]([O-])=O)=C(O)C(O)=C1)(C1=CC=C(C)C=C1)=O

화학적 성질

Yellow Solid

Adverse Effects · 1건

The most common dopaminergic adverse effects while taking tolcapone include nausea, postural hypotension, and dyskinesia. However, one study found a reduction of these adverse effects with a decrease in levodopa dosage. Other common adverse effects include diarrhea, urine discoloration, and drowsiness. Patients may also experience other central nervous system adverse effects such as insomnia, hallucinations, dizziness, headaches, depression, and fatigue.

Exposure RoutesOral, rapidly absorbed (absolute bioavailability is about 65%)
Toxicity Summary · 2건

There is currently no antidote or treatment for overdose of tolcapone. If a patient experiences liver toxicity while on tolcapone, therapy should be discontinued. The mechanism of liver toxicity appears to occur in the metabolism pathway of tolcapone. A toxic intermediate may form, causing damage to the liver.

Tolcapone hepatoxicity can be attributed to elevated levels of transminases, but studies have shown that minimal risk exists for those without preexisting liver conditions when their enzyme levels were being monitored. No clear mechanism is implicated in tolcapone induced liver toxicity, but it has been hypothesized that it has something to do with abnormal mitochondrial respiration due to the uncoupling of oxidative phosphorylation. Dyskinesia occurs because the administration of Tolcapone results in the accumulation of the biological methyl donor S-adenosyl-L-methionine (SAM) in the striatum that works to induce symptoms of Parkinson's disease. (Wikipedia)

Signs and SymptomsDigestive symptoms include nausea, diarrhea, orthostatic hypotension, urine discoloration and dizziness. Tolcapone causes more severe diarrhea than entacapone. (Wikipedia)
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Drug Induced Liver Injury · 6건

Drug Induced Liver Injury Rank (DILIrank 2.0)

Tolcapone

vMost-DILI-concern

8

Box warning

DOI:10.1016/j.drudis.2016.02.015

Effects During Pregnancy and Lactation◉ Summary of Use during Lactation
Toxicity DataLD50: 1600 mg/kg (Oral, Rats) (A308)

안전 데이터

rtecs
PC4952500
ridadr
UN 3077 9 / PGIII
독성
mouse,LD50,oral,1600mg/kg (1600mg/kg),BEHAVIORAL: ATAXIABEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION,Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 24(Suppl,
HS 번호
2914710000
risk_code
50
hazard_code
N
safety_code
61
Hazard Classifications
Aquatic Acute 1
스토리지 클래스
11 - Combustible Solids
Biological Half-Life
2-3.5 hours
Metabolism/Metabolites · 3건

The main metabolic pathway of tolcapone is glucuronidation

Tolcapone has known human metabolites that include (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-hydroxy-4-(4-methylbenzoyl)-6-nitrophenoxy]oxane-2-carboxylic acid.

The main metabolic pathway of tolcapone is glucuronidation. Route of Elimination: Tolcapone is almost completely metabolized prior to excretion, with only a very small amount (0.5% of dose) found unchanged in urine. The glucuronide conjugate of tolcapone is mainly excreted in the urine but is also excreted in the bile. Half Life: 2-3.5 hours

FDA Pharmacological Classification · 6건

CIF6334OLY

TOLCAPONE

Mechanisms of Action [MoA] - Catechol O-Methyltransferase Inhibitors

Established Pharmacologic Class [EPC] - Catechol-O-Methyltransferase Inhibitor

Tolcapone is a Catechol-O-Methyltransferase Inhibitor. The mechanism of action of tolcapone is as a Catechol O-Methyltransferase Inhibitor.

TOLCAPONE

MeSH Pharmacological Classification · 2건

Agents used in the treatment of Parkinson's disease. The most commonly used drugs act on the dopaminergic system in the striatum and basal ganglia or are centrally acting muscarinic antagonists.

Compounds and drugs that inhibit or block the activity of CATECHOL O-METHYLTRANSFERASE enzymes. Drugs in this class are used in management of central nervous system disorders such as PARKINSON DISEASE.

Absorption, Distribution and Excretion · 4건

Rapidly absorbed (absolute bioavailability is about 65%)

Tolcapone is almost completely metabolized prior to excretion, with only a very small amount (0.5% of dose) found unchanged in urine. The glucuronide conjugate of tolcapone is mainly excreted in the urine but is also excreted in the bile.

9 L

7 L/h

Cellular LocationsExtracellular

용도 및 제조

Uses · 2건

Use (kg; approx.) in Germany (2009): >100

Used as an adjunct to levodopa/carbidopa therapy for the symptomatic treatment of Parkinson's Disease. This drug is generally reserved for patients with parkinsonian syndrome receiving levodopa/carbidopa who are experiencing symptom fluctuations and are not responding adequately to or are not candidates for other adjunctive therapies.

응용 분야 · 2건

용도Tolcapone may be used in COMT-mediated cell signaling studies.Tolcapone has been used in methyltransferase assay in human embryonic kidney 293 cells.

일반 설명Tolcapone, 3,4-dihydroxy-4'-methyl-5-nitrobenzophenone (Tasmar), is a yellow, odorless, nonhygroscopic,crystalline compound (pKa=4.78). Tolcapone israpidly absorbed after oral administration. Tolcapone ishighly bound to plasma albumin (>98%), and its distributionis therefore restricted. Tolcapone has low first-pass metabolism.It is almost completely metabolized in the liver before excretion, and 60% is excreted by the kidney. The majormetabolite of tolcapone is an inactive glucuronide conjugate.COMT inhibitors increase chronotropic and arrhythmogeniceffects of epinephrine.Tolcapone is indicated as an adjunctto levodopa/carbidopa for the management of signs andsymptoms of PD.

제조 방법

preparation by demethylation of 4-hydroxy-3-methoxy-4′-methyl-5-nitrobenzophenone with hydrobromic acid in refluxing aque-ous acetic acid.

상·하류 제품 정보

상류 원료

Lithium ion (1+)질산브롬화수소4-브로모톨루엔4-벤질록시-3-메톡시벤잘데하이드

공급사108 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]
阿诺西(上海)生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
艾吉析科技(上海)有限公司17717235263 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
LGM Pharma1-(800)-881-8210 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
上海波以尔化工有限公司[email protected]
扬州思域化工有限公司0514-87325867 · [email protected]
湖北长耀生物科技有限公司17683887209 17683887209 · [email protected]
MedBio脉铂医药021-69568360 18916172912 · [email protected]
北京博奥森生物技术有限公司400-901-9800 18611424007 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
MedChemexpress LLC021-58955995 · [email protected]
湖北广奥生物科技有限公司027-02702759223056 18162699093 · [email protected]
武汉丰泰威远科技有限公司+86-27-8746-5837 +86-18627785180 · [email protected]
天津狄克特科技有限公司22-58627059 13920586291 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
上海稳同科技有限公司02151600108 13062666369 · [email protected]
湖北成海化工有限公司027-59220433 18327245847 · [email protected]
上海三牧化工技术有限公司021-38681880 13817889927 · [email protected]
ChemeGen 中国18818260767 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
武汉普洛夫生物科技有限公司17612776928 · [email protected]
南京生利德生物科技有限公司025-57798810 18652991625 · [email protected]
ApexBio Technology LLC+1-832-696-8203 · [email protected]
Cato Research Chemicals Inc.020-81960175 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
武汉贝乐叶生物医药科技有限公司18086118078 · [email protected]
湖北巨胜科技有限公司027-59599241 18871490274 · [email protected]
池州凯隆进出口贸易有限公司[email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
TargetMol中国(陶术生物)021-021-33632979 15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
上海谱振生物科技有限公司4001650900 13817534909 · [email protected]
西安美川生物科技有限公司029-89275612 +8618991951683 · [email protected]
泰安嘉岳生物化工有限公司15318151873 · [email protected]
安耐吉化学&3A(安徽泽升科技股份有限公司)400-0056266 · [email protected]
湖北源梦生物科技有限公司027-68897569 18120462897 · [email protected]
武汉多普乐生物医药有限公司+86-02787215551 19945035818 · [email protected]