기본 정보
- CAS
59995-65-2- 표준 SMILES
COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC- InChIKey
DDHUTBKXLWCZCO-UHFFFAOYSA-N- 분자식
- C26H41BrNO4+
- 평균 분자량
- 511.5 g/mol
- 단동위원소 질량
- 510.2219
개요
Pinaverium is a monoterpenoid.
이름 및 식별자
- 우선 이름
- Pinaverium
- IUPAC
- 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium
- 영어명
- 4-[(2-Bromo-4,5-dimethoxy-phenyl)methyl]-4-[2-[2-(6,6-dimethylnorpinan-2-yl)ethoxy]ethyl]-1-oxa-4-azoniacyclohexane bromide
- 분자식
- C26H41Br2NO4
- 분자량
- 591.42
이름 및 동의어
Pinaverium59995-65-2Pinaverium ionPinaverium cationU2368VVE7OMorpholinium, 4-((2-bromo-4,5-dimethoxyphenyl)methyl)-4-(2-(2-(6,6-dimethylbicyclo(3.1.1)hept-2-yl)ethoxy)ethyl)-RefChem:1743044-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium4-(2-Bromo-4,5-dimethoxybenzyl)-4-(2-(2-(6,6-dimethylbicyclo[3.1.1]heptan-2-yl)ethoxy)ethyl)morpholin-4-iumNCGC00181763-01UNII-U2368VVE7OSCHEMBL312166
이름 더 보기
4-[(2-Bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethylbicyclo[3.1.1]hept-2-yl)ethoxy]ethyl]morpholinium4-[(2-Bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethylbicyclo[3.1.1]heptan-2-yl)ethoxy]ethyl]morpholinium4-[(2-Bromo-4,5-dimethoxy-phenyl)methyl]-4-[2-[2-(6,6-dimethylnorpinan-2-yl)ethoxy]ethyl]-1-oxa-4-azoniacyclohexane bromide
CHEMBL1909324DTXSID90860655CHEBI:135811BDBM50101975DB09090Q12361464-[(2-Bromo-4,5-dimethoxyphenyl)methyl]-4-{2-[2-(6,6-dimethylbicyclo[3.1.1]heptan-2-yl)ethoxy]ethyl}morpholin-4-ium
물성
구조 계산 물성
- XLogP
- 5.4
- 극성 표면적
- 36.9 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 32
- 형식 전하
- 1
- 복잡도
- 596
실험 및 물리화학적 성질
SolubilitySlightly soluble
Melting Point152-158
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
독성 정보
Drug Induced Liver Injury
Drug-Induced Liver Injury Severity and Toxicity (DILIst)
Pinaverium
DILI Positive
DOI:10.1016/j.drudis.2019.09.022
화학 및 산업
약리 정보
ATC Code
A - Alimentary tract and metabolism
QA - Alimentary tract and metabolism
Protein BindingPinaverium is highly bound to human plasma proteins with the ratio of 97%.
Pharmacodynamics
Pinaverium is a selective and specific voltage-dependent calcium channel blocker located on intestinal smooth muscle cells to inhibit calcium influx. It mediates various effects on the GI tract: it causes oesophageal, gastric and duodenal relaxation, relaxes the colon and intestines, inhibits colonic motility in response to food, hormonal or pharmacological stimuli, accelerates gastric emptying, and reduces contractions of the gallbladder and phasic contractions of sphincter of Oddi. At higher concentrations, pinaverium also exhibits very weak anticholinergic effects but is not shown to display vasodilatory or anti-arrythmic actions.
Mechanism of Action
Pinaverium interacts with the 1,4-dihydropyridine binding sites on voltage dependent L-type calcium channels located on GI smooth muscle cells in a competitve manner. The binding site is located in the alpha 1S subunit and pinaverium most likely antagonizes the action of calcium ions by stabilizing a non-conducting channel state. Pinaverium inhibits smooth muscle contractions of the GI tract by inhibiting inward calcium current and calcium influx. It is suggested that pinaverium may be able to bind to both closed or inactivates states of the calcium channel with similar affinity.
Biological Half-LifeThe mean elimination half life is approximately 1.5 hours.
Metabolism/MetabolitesHepatic metabolism of pinaverium involves demethylation of one of the methoxy groups, hydroxylation of the norpinanyl ring and elimination of the benzyl group with subsequent opening of the morpholine ring.
MeSH Pharmacological Classification
A class of drugs that act by selective inhibition of calcium influx through cellular membranes.
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