基本情報
- CAS
30392-40-6- 標準SMILES
Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1- InChIKey
FZGVEKPRDOIXJY-UHFFFAOYSA-N- 分子式
- C28H31NO5
- 平均分子量
- 461.5 g/mol
- 単同位体質量
- 461.22022309
概要
Bitolterol is the di-4-toluate ester of (+-)-N-tert-butylnoradrenaline (colterol). A pro-drug for colterol, a beta2-adrenergic receptor agonist, bitolterol is used as its methanesulfonate salt for relief of bronchospasm in conditions such as asthma, chronic bronchitis and emphysema. It has a role as a beta-adrenergic agonist, a bronchodilator agent, an anti-asthmatic drug and a prodrug. It is a member of ethanolamines, a carboxylic ester, a secondary alcohol, a secondary amino compound and a diester.
名称と識別子
- 優先名称
- Bitolterol
- IUPAC
- [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
- 現地名
- ビトルテロール
- 英語名
- Bitolterol
- 分子式
- C28H31NO5
- 分子量
- 461.55
名称と別名
Bitolterol30392-40-6BitolterolumDTXSID10226839KY0QXD6LICHEBI:3133DTXCID002683Benzoic acid, 4-methyl-, 4-(2-((1,1-dimethylethyl)amino)-1-hydroxyethyl)-1,2-phenylene ester4-(2-(tert-butylamino)-1-hydroxyethyl)-o-phenylene di-p-toluate4-[2-(tert-Butylamino)-1-hydroxyethyl]-o-phenylene di-p-toluatebis(4-methylbenzoic acid) 4-[2-(tert-butylamino)-1-hydroxyethyl]-1,2-phenylene esterbitolterolo
名称をさらに表示
ビス(p-トルイル酸)4-[2-(tert-ブチルアミノ)-1-ヒドロキシエチル]-1,2-フェニレンビス(4-メチル安息香酸)4-[2-(tert-ブチルアミノ)-1-ヒドロキシエチル]-1,2-フェニレンビス(4-メチル安息香酸)4-[2-(1,1-ジメチルエチルアミノ)-1-ヒドロキシエチル]-1,2-フェニレン4-[2-[(1,1-ジメチルエチル)アミノ]-1-ヒドロキシエチル]ベンゼン-1,2-ジオール1,2-ビス(4-メチルベンゾアート)ビトルテロール4-[2-(tert-ブチルアミノ)-1-ヒドロキシエチル]-2-(4-メチルベンゾイルオキシ)フェニル 4-メチルベンゾアートC06853Bitolterol USP/EP/BPBis(p-toluic acid)4-[2-(tert-butylamino)-1-hydroxyethyl]-1,2-phenylene esterBis(4-methylbenzoic acid)4-[2-(tert-butylamino)-1-hydroxyethyl]-1,2-phenylene ester
物性
構造計算による物性
- XLogP
- 5.2
- 極性表面積
- 84.9 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 6
- 回転可能結合数
- 10
- 重原子数
- 34
- 形式電荷
- 0
- 複雑度
- 658
実験および物理化学的性質
Human DrugsBreast Feeding; Lactation; Milk, Human; Anti-Asthmatic Agents; Bronchodilator Agents; Beta Adrenergic Agonists
物理化学的性質
- 沸点
- 640.5 · 640.5±55.0 °C(Predicted)
- 比重(密度)
- 1.169 · 1.169±0.06 g/cm3(Predicted)
- 酸解離定数(Pka)
- 13.61 · 13.61±0.20(Predicted)
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。
毒性情報
Drug Induced Liver Injury
Drug-Induced Liver Injury Severity and Toxicity (DILIst)
Bitolterol
DILI Negative
DOI:10.1016/j.drudis.2019.09.022
Effects During Pregnancy and Lactation◉ Summary of Use during Lactation
化学と産業
薬理情報
ATC Code
R - Respiratory system
QR - Respiratory system
Pharmacodynamics
Bitolterol, an adrenergic bronchodilator, is a prodrug that widens constricted airways in the lungs by relaxing the smooth muscles that surround the bronchial passages. Bitolterol probably does not affect the inflammation in the lung, such as in bronchitis. Bitolterol is unique in that it is a prodrug because it must first be metabolized by the body before it becomes active.
Mechanism of Action
Bitolterol is an adrenergic beta-2 agonist. Asthma results from a narrowing of the bronchial tubes. This narrowing is caused by muscle spasm and inflammation within the bronchial tubes. Agonism of the beta-2 adrenergic receptors by bitolterol leads to a relaxation of the smooth muscles surrounding these airway tubes which then increases the diameter and ease of air flow through the tubes.
MeSH Pharmacological Classification
Agents that cause an increase in the expansion of a bronchus or bronchial tubes.
Compounds bind to and activate ADRENERGIC BETA-2 RECEPTORS.
応用分野
使用Bitolterol is a is a β2-adrenergic receptor agonist used for the relief of bronchospasm in conditions such as asthma and COPD.
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