기본 정보
- 표준 SMILES
CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1- InChIKey
GBBSUAFBMRNDJC-UHFFFAOYSA-N- 분자식
- C17H17ClN6O3
- 평균 분자량
- 388.8 g/mol
- 단동위원소 질량
- 388.10506608
개요
Zopiclone is a pyrrolo[3,4-b]pyrazine compound having a 4-methylpiperazine-1-carboxyl group at the 5-position, a 5-chloropyridin-2-yl group at the 6-position and an oxo-substituent at the 7-position. It has a role as a central nervous system depressant and a sedative. It is a monochloropyridine and a pyrrolopyrazine.
이름 및 식별자
- 우선 이름
- Zopiclone
- IUPAC
- [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate
- 영어명
- Zopiclone
- 분자식
- C17H17ClN6O3
- 분자량
- 388.81
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
43200-80-2- PubChem CID
- 5735
- DTXSID
DTXSID4041155- ChEMBL
CHEMBL135400- ChEBI
CHEBI:32315- UNII
- 03A5ORL08Q
- EC Number
- 256-138-9
- Nikkaji
- J16.885H
물성
구조 계산 물성
- XLogP
- 0.5
- 극성 표면적
- 91.8 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 27
- 형식 전하
- 0
- 복잡도
- 573
실험 및 물리화학적 성질
Drugs
DEA NFLIS-Drug Category -> Depressants and Tranquilizers
DEA Schedule IV Controlled Substance -> Depressants
Pharmaceuticals -> Hypnotic
Pharmaceuticals -> Synthetic Cannabinoids or Psychoactive Compounds
Pharmaceuticals
LogP
0.8
1.1
Solubility
8.85e-01 g/L
>58.3 [ug/mL] (The mean of the results at pH 7.4)
Collision Cross Section
188.5 Ų [M+H]+ [CCS Type: TW; Method: Major Mix IMS/Tof Calibration Kit (Waters)]
186.5 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
176.57 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
물리화학적 성질
- 녹는점
- 1780 C · 1780C
- 끓는 점
- 580.7 · 580.7±50.0 °C(Predicted)
- 밀도
- 1.1105 · 1.1105 (estimate)
- 인화점
- 2 ℃ · 2℃
- 저장 조건
- Store at RT
- 용해도
- 2 mg/mL · DMSO: 2mg/mL
- 산도 계수 (pKa)
- 1.5 · pKa ﹣1.5±0.1(10% ACN in aq. H2SO4 t = 25.0) (Uncertain)
- 물리적 상태
- 고체
- 색상
- 흰색에서 황백색까지
- 안정성
- 흡습성
- 주요 응용
- 임상 시험
- InChI
- 1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/p+1
- InChIKey
- GBBSUAFBMRNDJC-UHFFFAOYSA-N
- SMILES
- C[NH+]1CCN(CC1)C(=O)OC2N(C(=O)c3nccnc23)c4ccc(Cl)cn4
- NIST
- Zopiclone(43200-80-2)
화학적 성질
Crystalline Solid
안전 및 규제
GHS 분류
GHS Classification
Warning
H302+H312+H332 (20.1%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, 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 139 reports by companies from 19 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
DEA schedule IV controlled substance
Zopiclone: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
독성 정보
Toxicity Summary
Zopiclone exerts its action by binding on the benzodiazepine receptor complex and modulation of the GABA<sub>B</sub>Z receptor chloride channel macromolecular complex. Both zopiclone and benzodiazepines act indiscriminately at the benzodiazepine binding site on alpha1, alpha2, alpha3 and alpha5 GABAA containing receptors as full agonists causing an enhancement of the inhibitory actions of GABA to produce the therapeutic (hypnotic and anxiolytic) and adverse effects of zopiclone.
Signs and Symptoms
Rare individual instances of fatal outcomes following overdose with racemic zopiclone have been reported in European postmarketing reports, most often associated with overdose with other CNS-depressant agent. Signs and symptoms of overdose effects of CNS depressants can be expected to present as exaggerations of the pharmacological effects noted in preclinical testing.
Drug Induced Liver Injury
Drug-Induced Liver Injury Severity and Toxicity (DILIst)
Zopiclone
DILI Positive
DOI:10.1016/j.drudis.2019.09.022
안전 데이터
- wgk
- 3
- rtecs
- TL1425000
- ridadr
- UN 1648 3 / PGII
- 독성
- mouse,LD50,intramuscular,541mg/kg (541mg/kg),LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSIONBEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY),Oyo Yakuri. Pharmacometrics. Vol. 26, Pg. 935, 1983.
- HS 번호
- 29339900
- risk_code
- 20/21/22-36/37/38-62-36-11
- hazard_code
- Xn,Xi,F
- safety_code
- 26-36-36/37-16
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
약리 정보
ATC Code
N05CF01
N - Nervous system
QN - Nervous system
Pharmacodynamics
Zopiclone is a nonbenzodiazepine hypnotic from the pyrazolopyrimidine class and is indicated for the short-term treatment of insomnia. While Zopiclone is a hypnotic agent with a chemical structure unrelated to benzodiazepines, barbiturates, or other drugs with known hypnotic properties, it interacts with the gamma-aminobutyric acid-benzodiazepine (GABA<sub>B</sub>Z) receptor complex. Subunit modulation of the GABA<sub>B</sub>Z receptor chloride channel macromolecular complex is hypothesized to be responsible for some of the pharmacological properties of benzodiazepines, which include sedative, anxiolytic, muscle relaxant, and anticonvulsive effects in animal models. Zopiclone binds selectively to the brain alpha subunit of the GABA A omega-1 receptor.
Mechanism of Action
Zopiclone exerts its action by binding on the benzodiazepine receptor complex and modulation of the GABA<sub>B</sub>Z receptor chloride channel macromolecular complex. Both zopiclone and benzodiazepines act indiscriminately at the benzodiazepine binding site on α1, α2, α3 and α5 GABAA containing receptors as full agonists causing an enhancement of the inhibitory actions of GABA to produce the therapeutic (hypnotic and anxiolytic) and adverse effects of zopiclone.
Metabolism/Metabolites
Extensively metabolized in the liver via decarboxylation (major pathway), demethylation, and side chain oxidation. Metabolites include an N-oxide derivative (weakly active; approximately 12% of a dose) and an N-desmethyl metabolite (inactive; approximately 16%). Approximately 50% of a dose is converted to other inactive metabolites via decarboxylation. Hepatic microsomal enzymes are apparently not involved in zopiclone clearance.
Extensively metabolized in the liver via decarboxylation (major pathway), demethylation, and side chain oxidation. Metabolites include an N-oxide derivative (weakly active; approximately 12% of a dose) and an N-desmethyl metabolite (inactive; approximately 16%). Approximately 50% of a dose is converted to other inactive metabolites via decarboxylation. Hepatic microsomal enzymes are apparently not involved in zopiclone clearance. Half Life: Elimination half life is approximately 5 hours (range 3.8 to 6.5 hours) and is prolonged to 11.9 hours in patients with hepatic insufficiency.
용도 및 제조
Uses
Use (kg; approx.) in Germany (2009): >500
For the short-term treatment of insomnia.
응용 분야
개요Zopiclone is an effective hypnotic agent with a short duration of action. Although it interacts with the benzodiazepine receptor complex, it is reported to have minimal effects on memory, little synergy with alcohol, and low abuse potential.
용도Cyclopyrrolone member of a family of non-benzodiazepine GABAA receptor agonists. This is a controlled substance (depressant) in the US but not in Canada. Sedative, hypnotic
상·하류 제품 정보
상류 원료
추가 설명
정의ChEBI: A pyrrolo[3,4-b]pyrazine compound having a 4-methylpiperazine-1-carboxyl group at the 5-position, a 5-chloropyridin-2-yl group at the 6-position and an oxo-substituent at the 7-position.
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