基本情報
- CAS
90729-43-4- 標準SMILES
CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1- InChIKey
MJJALKDDGIKVBE-UHFFFAOYSA-N- 分子式
- C32H39NO2
- 平均分子量
- 469.7 g/mol
- 単同位体質量
- 469.29807949
概要
Ebastine is an organic molecular entity.
名称と識別子
- 優先名称
- Ebastine
- IUPAC
- 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one
- 現地名
- エバスチン
- 英語名
- Ebastine
- 分子式
- C32H39NO2
- 分子量
- 469.66
名称と別名
ebastine90729-43-4KestineEbastinaEbastinumRP 64305DTXSID6046472LAS-W-090TQD7Q784P1RP-64305DTXCID40264724-Diphenylmethoxy-1-(3-(4-tert-butylbenzoyl)propyl)piperidine
名称をさらに表示
4'-(1,1-ジメチルエチル)-γ-[4-(ジフェニルメトキシ)ピペリジン-1-イル]ブチロフェノンエバステル4'-tert-ブチル-γ-[4-(ジフェニルメトキシ)ピペリジノ]ブチロフェノンエバスチンエバステル-OD4'-tert-ブチル-4-[4-(ジフェニルメトキシ)ピペリジノ]ブチロフェノンエバスチン (JP17)4′-(1,1-ジメチルエチル)-γ-[4-(ジフェニルメトキシ)ピペリジン-1-イル]ブチロフェノン1-(4-tert-ブチルフェニル)-4-[4-(ジフェニルメトキシ)ピペリジン-1-イル]ブタン-1-オン4′-tert-ブチル-4-[4-(ジフェニルメトキシ)ピペリジノ]ブチロフェノン4′-tert-ブチル-γ-[4-(ジフェニルメトキシ)ピペリジノ]ブチロフェノンLAS-90EbasineEVASTEL
RefChem:590526R06AX221-(4-(1,1-Dimethylethyl)phenyl)-4-(4-(diphenylmethoxy)piperidin-1-yl)butan-1-one635-609-6EbastelEbastinEstivan4-(4-(benzhydryloxy)piperidin-1-yl)-1-(4-(tert-butyl)phenyl)butan-1-one
データベース識別子
物性
構造計算による物性
- XLogP
- 7.2
- 極性表面積
- 29.5 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 10
- 重原子数
- 35
- 形式電荷
- 0
- 複雑度
- 594
実験および物理化学的性質
Drugs
Pharmaceuticals
Pharmaceuticals -> Listed in ZINC15
Human DrugsBreast Feeding; Lactation; Antihistamines; Milk, Human; Nonsedating Antihistamines
物理化学的性質
- 融点
- 80 · 80-82°C
- 沸点
- 596.3 · 596.3±50.0 °C(Predicted)
- 比重(密度)
- 1.09 · 1.09±0.1 g/cm3(Predicted)
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- クロロホルム、メタノールに溶けにくい。
- 酸解離定数(Pka)
- 8.19 · 8.19±0.10(Predicted)
- 外見
- 個体
- 色
- 白い
- Merck
- 14 · 14,3484
- InChIKey
- MJJALKDDGIKVBE-UHFFFAOYSA-N
- SMILES
- C(C1=CC=C(C(C)(C)C)C=C1)(=O)CCCN1CCC(OC(C2=CC=CC=C2)C2=CC=CC=C2)CC1
- CAS データベース
- 90729 · 90729-43-4(CAS DataBase Reference)
化学的性質
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
H413 (97.6%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory.
危険有害性情報
Hazard Classes and CategoriesAquatic Chronic 4 (97.6%)
毒性情報
Drug Induced Liver Injury
Drug-Induced Liver Injury Severity and Toxicity (DILIst)
EBASTINE
DILI Positive
DOI:10.1016/j.drudis.2019.09.022
Effects During Pregnancy and Lactation◉ Summary of Use during Lactation
安全データ
- wgk
- 3
- rtecs
- EL8140000
- hs_code
- 2933.39.9200
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
ATC Code
R06AX22
R - Respiratory system
QR - Respiratory system
Mechanism of ActionEbastine is a second-generation antihistamine that acts as a selective histamine H1-receptor antagonist to relieve allergic symptoms.
Metabolism/MetabolitesEbastine has known human metabolites that include Deslakylebastine and 4-(4-tert-butylphenyl)-4-oxobutanal.
MeSH Pharmacological Classification
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.
Cellular LocationsMembrane
Metabolite PathwaysEbastine H1-Antihistamine Action
用途と製造
UsesUse (kg; approx.) in Germany (2009): >100
応用分野
用途抗ヒスタミン作用を示します。
説明Ebastine is a new once-daily histamine Hl-receptor antagonist with no sedative effects or autonomic impairment at therapeutic doses. It is reported to be effective in the treatment of hay fever, perennial rhinitis, and uticaria. Ebastine's antihistamine activity is attributed to its carboxylic acid metabolite carebastine.
関連反応
3 件
化合物ノート
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