기본 정보
- 표준 SMILES
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1.Cl- InChIKey
AIKVCUNQWYTVTO-UHFFFAOYSA-N- 분자식
- C26H30ClN3O6
- 평균 분자량
- 516 g/mol
- 단동위원소 질량
- 515.18231336
개요
Nicardipine hydrochloride is a dihydropyridine. It has a role as a geroprotector.
이름 및 식별자
- 우선 이름
- Nicardipine Hydrochloride
- IUPAC
- 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
- 현지명
- 니칼디핀 수화염화물
- 영어명
- Nicardipine hydrochloride
- 분자식
- C26H30ClN3O6
- 분자량
- 515.99
이름 및 동의어
NICARDIPINE HYDROCHLORIDE54527-84-3Nicardipine HClLoxenPerdipineNicodelPerdipinaYC-93VasonaseCardene SRBarizinCardepine
이름 더 보기
니칼디핀수화염화물니칼디핀수화염화물(NICARDIPINEHYDROCHLORIDE)Naratriptan HCldafildaganlincilVasonas
DacarelLecibraLecibralLescodilNerdipinaNicapressNicardalNicarpin
데이터베이스 식별자
- CAS
54527-84-3、69441-18-5- PubChem CID
- 41114
- DTXSID
DTXSID9046992- ChEMBL
CHEMBL1200326、CHEMBL3199626- ChEBI
CHEBI:7551- UNII
- K5BC5011K3
- EC Number
- 259-198-4、274-007-4
물성
구조 계산 물성
- 극성 표면적
- 114 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 36
- 형식 전하
- 0
- 복잡도
- 856
실험 및 물리화학적 성질
Human Drugs
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
Collision Cross Section211.9 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
물리화학적 성질
- 녹는점
- 176 · 176-1780C
- 저장 조건
- 2 · 2-8°C
- 용해도
- 1 mg/mL · DMSO: ~1mg/mL
- 물리적 상태
- 가루
- 색상
- 노란색
- Merck
- 14 · 14,6495
- 안정성
- 1 · 제공된 대로 구매일로부터 1년 동안 안정적입니다. 증류수 또는 에탄올 용액은 -20°C에서 최대 1개월 동안 보관할 수 있습니다.
- InChI
- 1S/C26H29N3O6.ClH/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19;/h5-12,15,24,27H,13-14,16H2,1-4H3;1H
- InChIKey
- AIKVCUNQWYTVTO-UHFFFAOYSA-N
- SMILES
- C1(C(C(=O)OC)=C(NC(C)=C1C(=O)OCCN(C)CC1C=CC=CC=1)C)C1C=CC=C([N+]([O-])=O)C=1.Cl
화학적 성질
Yellow Solid
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 2% (1 of 49) of reports.
Danger
H301 (89.8%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Other Safety InformationIMAP assessments - 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 2-[methyl(phenylmethyl)amino]ethyl ester, monohydrochloride: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 3 (89.8%)
독성 정보
Drug Induced Liver Injury
Drug Induced Liver Injury Rank (DILIrank 2.0)
Nicardipine hydrochloride
Ambiguous-DILI-concern
3
Adverse reactions
DOI:10.1016/j.drudis.2016.02.015
안전 데이터
- wgk
- 3
- rtecs
- US7972100
- ridadr
- UN 2811 6.1/PG 3
- 독성
- LD50 in male, female rats (mg/kg): 634, 557 orally; 18.1, 25.0 i.v.; in male, female mice: 634, 650 orally; 20.7, 19.9 i.v. (Odani, Sado)
- HS 번호
- 2933399090
- risk_code
- 23/24/25
- hazard_code
- T
- safety_code
- 36/37/39-45
- 포장분류
- III
- 위험 등급
- 6.1(b)
- 기존화학 물질
- KE-10623
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 Oral
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
약리 정보
FDA Pharmacological Classification
NICARDIPINE HYDROCHLORIDE
Dihydropyridines [CS]; Cytochrome P450 2C8 Inhibitors [MoA]; Dihydropyridine Calcium Channel Blocker [EPC]; Cytochrome P450 3A4 Inhibitors [MoA]; Calcium Channel Antagonists [MoA]; Cytochrome P450 2C19 Inhibitors [MoA]; Cytochrome P450 2D6 Inhibitors [MoA]
MeSH Pharmacological Classification
Drugs used in the treatment of acute or chronic vascular HYPERTENSION regardless of pharmacological mechanism. Among the antihypertensive agents are DIURETICS; (especially DIURETICS, THIAZIDE); ADRENERGIC BETA-ANTAGONISTS; ADRENERGIC ALPHA-ANTAGONISTS; ANGIOTENSIN-CONVERTING ENZYME INHIBITORS; CALCIUM CHANNEL BLOCKERS; GANGLIONIC BLOCKERS; and VASODILATOR AGENTS.
A class of drugs that act by selective inhibition of calcium influx through cellular membranes.
Drugs used to cause dilation of the blood vessels.
응용 분야
개요Nicardipine is a dihydropyridine L-type calcium channel antagonist that displays antihypertensive and antianginal activity. It is reported to inhibit adenosine A1, A2A, and A3 receptors with Ki values of 19.6, 63.8, and 3.25 μM, respectively, and can inhibit cytochrome P450 3A4 catalytic activity with an IC50 value of 0.148 μM. Additionally, nicardipine has been shown to activate transient receptor potential A1 channels, producing an increase in Ca2+ (EC50 = 0.5 μM).
용도Dihydropyridine calcium channel blocker. Antianginal; antihypertensive
일반 설명Nicardipine hydrochloride,1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylicacid methyl 2-[methyl(phenylmethyl)amino]ethylester hydrochloride (Cardene), is a more potent vasodilator ofthe systemic, coronary, cerebral, and renal vasculature andhas been used in the treatment of mild, moderate, and severehypertension. The drug is also used in the management of stableangina.
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