シナルカスト
Cinalukast
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基本情報
- CAS
128312-51-6- 標準SMILES
CCC(CC)(CC(=O)Nc1cccc(/C=C/c2nc(C3CCC3)cs2)c1)C(=O)O- InChIKey
BZMKNPGKXJAIDV-VAWYXSNFSA-N- 分子式
- C23H28N2O3S
- 平均分子量
- 412.5 g/mol
- 単同位体質量
- 412.18206393
概要
Cinalukast is 2,2-Diethylsuccinanilic acid substituted at a meta- position by an (E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl group. It selectively antagonizes leukotriene D4 at the cysteinyl leukotriene receptor, in the human airway, preventing airway edema, smooth muscle contraction, and enhanced secretion of thick, viscous mucus. It is used in the treatment of asthma. It has a role as an anti-arrhythmia drug, a leukotriene antagonist and an anti-asthmatic drug. It is a carboxylic acid and a member of 1,3-thiazoles.
名称と識別子
- 優先名称
- Cinalukast
- IUPAC
- 4-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid
- 現地名
- シナルカスト
- 英語名
- CINALUKAST
- 分子式
- C23H28N2O3S
- 分子量
- 412.55
名称と別名
Cinalukast128312-51-6Ro 24-5913Ro-24-5913DTXSID10457423'-((E)-2-(4-Cyclobutyl-2-thiazolyl)vinyl)-2,2-diethylsuccinanilic acid5E1O433QAIRo-245913DTXCID9025742CHEBI:126598Butanoic acid, 4-((3-(2-(4-cyclobutyl-2-thiazolyl)ethenyl)phenyl)amino)-2,2-diethyl-4-oxo-, (E)-cinalukastum
名称をさらに表示
2,2-ジエチル-N-[3-[(E)-2-(4-シクロブチル-2-チアゾリル)エテニル]フェニル]スクシンアミド酸シナルカスト3-({3-[(1E)-2-(4-シクロブチル-1,3-チアゾール-2-イル)エテニル]フェニル}カルバモイル)-2,2-ジエチルプロパン酸Ro 24-591C·Nalukast2,2-Diethyl-N-[3-[(E)-2-(4-cyclobutyl-2-thiazolyl)ethenyl]phenyl]succinamidic acid(E)-4-[[3-(2-(4-CYCLOBUTYL-2-THIAZOLYL)ETHENYL)PHENYL]AMINO]-2,2-DIETHYL-4-OXOBUTANOIC ACID4-[[3-[(1E)-2-(4-CYCLOBUTYL-2-THIAZOLYL)ETHENYL]PHENYL]AMINO]-2,2-DIETHYL-4-OXOBUTANOIC ACIDButanoic acid, 4-[[3-[(1E)-2-(4-cyclobutyl-2-thiazolyl)ethenyl]phenyl]aMino]-2,2-diethyl-4-oxo-Ro 24-5913, (E)-4-[[3-(2-(4-Cyclobutyl-2-thiazolyl)ethenyl)phenyl]amino]-2,2-diethyl-4-oxobutanoic acid
物性
構造計算による物性補完中
- XLogP
- 4.6
- 極性表面積
- 108 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 5
- 回転可能結合数
- 9
- 重原子数
- 29
- 形式電荷
- 0
- 複雑度
- 601
実験および物理化学的性質
DrugsPharmaceuticals -> Listed in ZINC15
LogP4
Solubility8.72e-04 g/L
Physical DescriptionSolid
物理化学的性質
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- 10 mg/mL · DMSO: >10 mg/mL
- 外見
- Powder
- 色
- オフホワイト
- InChIKey
- BZMKNPGKXJAIDV-VAWYXSNFSA-N
- SMILES
- CCC(CC)(CC(=O)Nc1cccc(\C=C\c2nc(cs2)C3CCC3)c1)C(O)=O
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。
安全データ
- wgk
- 3
- safety_code
- 22-24/25
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
Pharmacodynamics
Used in the treatment of asthma, cinalukast selectively antagonizes leukotriene D4 (LTD<sub>4</sub>) at the cysteinyl leukotriene receptor, CysLT1, in the human airway. Cinalukast inhibits the actions of LTD<sub>4</sub> at the CysLT1 receptor, preventing airway edema, smooth muscle contraction, and enhanced secretion of thick, viscous mucus.
Mechanism of Action
Binds to the cysteinyl leukotriene receptor. The cysteinyl leukotrienes (LTC4, LTD<sub>4</sub>, LTE4) are products of arachidonic acid metabolism and are released from various cells, including mast cells and eosinophils. These eicosanoids bind to cysteinyl leukotriene receptors (CysLT) found in the human airway. Cysteinyl leukotrienes and leukotriene receptor occupation have been correlated with the pathophysiology of asthma, including airway edema, smooth muscle contraction, and altered cellular activity associated with the inflammatory process, which contribute to the signs and symptoms of asthma.
Cellular LocationsMembrane
補足説明
定義ChEBI: 2,2-Diethylsuccinanilic acid substituted at a meta- position by an (E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl group. It selectively antagonizes leukotriene D4 at the cysteinyl leukotriene receptor, in th human airway, preventing airway edema, smooth muscle contraction, and enhanced secretion of thick, viscous mucus. It is used in the treatment of asthma.
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