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에메다스틴푸마레이트

Emedastine Difumarate

HCID 5282485
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
87233-62-3
표준 SMILES
CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIKey
FWLKKPKZQYVAFR-LVEZLNDCSA-N
분자식
C25H34N4O9
평균 분자량
534.6 g/mol
단동위원소 질량
534.23257867

개요

Emedastine Difumarate is the difumarate salt form of emedastine, a second generation, selective histamine H1 receptor antagonist with anti-allergic activity. Emedastine reversibly and competitively blocks histamine by binding to H1 receptors, thus blocking its downstream activity. As a result, this agent interferes with mediator release from mast cells either by inhibiting calcium ion influx across mast cell/basophil plasma membrane or by inhibiting intracellular calcium ion release within the cells. In addition, emedastine may also inhibit the late-phase allergic reaction mediated through leukotrienes or prostaglandins, or by producing an anti-platelet activating factor effect. Upon ocular administration, emedastine causes a dose-dependent inhibition of histamine-stimulated vascular permeability in the conjunctiva. Emedastine does not affect adrenergic, dopamine, or serotonin receptors.

이름 및 식별자

우선 이름
Emedastine Difumarate
IUPAC
bis((E)-but-2-enedioic acid);1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole
현지명
에메다스틴푸마레이트
영어명
EMEDASTINE FUMARATE
분자식
C25H34N4O9
분자량
534.56

이름 및 동의어

Emedastine difumarate87233-62-3Emedastine fumarateRapimineDTXSID2046911AL-3432A42MB94QOSMLY-1886951-(2-Ethoxyethyl)-2-(4-methyl-1-homopiperazinyl)benzimidazole difumarateLY188695DTXCID00269111-(2-Ethoxyethyl)-2-(4-methylhexahydro-1H-1,4-diazepin-1-yl)benzimidazole fumarate (1:2)
이름 더 보기
에메다스틴푸마레이트EmadineEmestine Fumarate1-(2-ethoxyethyl)-2-(4-methyl-1-homopiperazinyl)benzimidazoledifumarateDarenkb2413Remicutkb-2413kg-2413AL 3432A
1-(2-Ethoxyethyl)-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)benzimidazole fumarate (1:2)1H-Benzimidazole, 1-(2-ethoxyethyl)-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-, (E)-2-butenedioate (1:2)CHEBI:59865RefChem:57363805-825-7Emedastine DifumerateMFCD00923844Emedastine (difumarate)

데이터베이스 식별자

CAS
87233-62-3
PubChem CID
5282485
DTXSID
DTXSID2046911
ChEMBL
CHEMBL2103739
UNII
42MB94QOSM
EC Number
805-825-7

물성

구조 계산 물성

극성 표면적
183 Ų
수소 결합 공여자 수
4
수소 결합 수용자 수
12
회전 가능 결합 수
9
무거운 원자 수
38
형식 전하
0
복잡도
460

실험 및 물리화학적 성질

Human Drugs · 3건

FDA approved drugs -> Active ingredient

EMA approved medicines: Human medicine

FDA approved drugs -> Active ingredient

물리화학적 성질

녹는점
148 · 148-151°
저장 조건
2 · 2-8°C
용해도
물에 용해되고, 무수 에탄올에 약간 용해되며, 아세톤에는 매우 약간 용해됩니다.
Merck
14 · 14,3557
주요 응용
의약품(소분자)
InChIKey
FWLKKPKZQYVAFR-LVEZLNDCSA-N
SMILES
C1(=NC2C=CC=CC=2N1CCOCC)N1CCN(C)CCC1.C(/C(=O)O)=C\C(=O)O.C(/C(=O)O)=C\C(=O)O

화학적 성질

White or yellowish powder

안전 및 규제

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

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk
WGK 3
rtecs
DD8870000
독성
LD50 orally in guinea pigs: 744 mg/kg (Fukuda)
HS 번호
2933992600
Hazard Classifications
Acute Tox. 4 Oral
스토리지 클래스
11 - Combustible Solids

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 2건

Drugs that selectively bind to but do not activate histamine H1 receptors, thereby blocking the actions of endogenous histamine. Included here are the classical antihistaminics that antagonize or prevent the action of histamine mainly in immediate hypersensitivity. They act in the bronchi, capillaries, and some other smooth muscles, and are used to prevent or allay motion sickness, seasonal rhinitis, and allergic dermatitis and to induce somnolence. The effects of blocking central nervous system H1 receptors are not as well understood.

Agents that are used to treat allergic reactions. Most of these drugs act by preventing the release of inflammatory mediators or inhibiting the actions of released mediators on their target cells. (From AMA Drug Evaluations Annual, 1994, p475)

응용 분야 · 2건

개요Emedastine difumarate, a potent H1-receptor antagonist, was launched in Japan for the treatment of allergic rhinitis and urticaria. Emedastine exerts its antiallergic effect via inhibition of substance P-induced histamine release. It has been demonstrated both in vitro and in vivo that this effect is mediated by the inhibition of Ca2+release from extracellular stores and of Ca2+ influx into mast cells. In a clinical trial with bronchial asthma, emedastine improved asthmatic symptoms in 55.3% of patients.

용도Antihistaminic, H1-receptor; asthma prophylactic; anti-allergic.

상·하류 제품 정보

상류 원료

2-브로모에틸에틸에테르푸말산2-클로로벤즈이미다졸N-메틸피페라진

공급사100 곳

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추가 설명 · 1건

정의ChEBI: The fumaric acid salt of emedastine containing two molecules of fumaric acid for each molecule of emedastine. A relatively selective histamine H1 antagonist, it is used for allergic rhinitis, urticaria, and pruritic skin disorders, and in eyedrops for the symptomatic relief of allergic conjuntivitis.

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