パロノセトロン
Palonosetron Hydrochloride
基本情報
- CAS
135729-61-2- 標準SMILES
Cl.O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2- InChIKey
OLDRWYVIKMSFFB-SSPJITILSA-N- 分子式
- C19H25ClN2O
- 平均分子量
- 332.9 g/mol
- 単同位体質量
- 332.1655411
概要
Palonosetron hydrochloride is a hydrochloride obtained by combining palonosetron with one molar equivalent of hydrogen chloride; an antiemetic used in combination with netupitant (under the trade name Akynzeo) to treat nausea and vomiting in patients undergoing cancer chemotherapy. It has a role as a serotonergic antagonist and an antiemetic. It contains a palonosetron(1+).
名称と識別子
- 優先名称
- Palonosetron Hydrochloride
- IUPAC
- (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride
- 現地名
- パロノセトロン
- 英語名
- Palonosetron
- 分子式
- C19H24N2O
- 分子量
- 296.41
名称と別名
Palonosetron hydrochloride135729-62-3PALONOSETRON HClPalonocetron hydrochlorideposfreaPalonosetron (as hydrochloride)DTXSID8046610RS-25259-197RS 25259-197Palonsetron hydrochloride23310D4I19DTXCID6026610
名称をさらに表示
パロノセトロン(3aS)-2-[(S)-1-アザビシクロ[2.2.2]オクタン-3-イル]-2,3,3a,4,5,6-ヘキサヒドロ-1H-ベンゾ[de]イソキノリン-1-オン(4S)-2-[(3S)-1,4-エタノピペリジン-3β-イル]-4β,5-プロパノ-3,4-ジヒドロイソキノリン-1(2H)-オン(3aS)-2-[(S)-1-アザビシクロ[2.2.2]オクタン-3-イル]-2,3,3a,4,5,6-ヘキサヒドロ-1-オキソ-1H-ベンゾ[de]イソキノリン(5S)-3-[(3S)-1-アザビシクロ[2.2.2]オクタン-3-イル]-3-アザトリシクロ[7.3.1.05,13]トリデカ-1(13),9,11-トリエン-2-オン(-)-パロノセトロン2-QhbiqoPalonostronPalonosetronRs 25233-197Palonosetron [inn]Palonosetron hydrochloride salt13C,2H3]-Palonosetron hydrochloride salt(S)-2-((S)-quinuclidin-3-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinolin-1-one2-(1-Azabicyclo(2.2.2)oct-3-yl)-2,3,3A,4,5,6-hexahydro-1H-benz(de)isoquinolin-1-one
物性
構造計算による物性
- 極性表面積
- 23.6 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 1
- 重原子数
- 23
- 形式電荷
- 0
- 複雑度
- 456
実験および物理化学的性質
Human Drugs
FDA approved drugs -> Active ingredient
EMA approved medicines: Human medicine
FDA approved drugs -> Active ingredient
物理化学的性質
- 融点
- 87 · 87-88°
- 比旋光度
- -136 ° · D -136° (c = 0.25 in chloroform)
- 沸点
- 470.4 · 470.4±45.0 °C(Predicted)
- 比重(密度)
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- 貯蔵温度
- -20 °C · Store at -20°C
- 溶解性
- DMSO
- 外見
- Powder
- 酸解離定数(Pka)
- 9.77 · 9.77±0.33(Predicted)
- InChI
- InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1
- InChIKey
- CPZBLNMUGSZIPR-NVXWUHKLSA-N
- SMILES
- C1(=O)C2=C3C(CCC[C@]3([H])CN1[C@H]1C3CCN(CC3)C1)=CC=C2
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
This chemical does not meet GHS hazard criteria for 54.5% (6 of 11) of all reports.
Warning
H302 (45.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 11 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Hazard Classes and CategoriesAcute Tox. 4 (45.5%)
毒性情報
Drug Induced Liver Injury
Drug Induced Liver Injury Rank (DILIrank 2.0)
Palonosetron hydrochloride
Ambiguous-DILI-concern
4
Adverse reactions
DOI:10.1016/j.drudis.2016.02.015
安全データ
- 危険有害性情報
- コード 危険有害性情報 危険有害性クラス 区分 注意喚起語 シンボル P コード H302
化学と産業
薬理情報
FDA Pharmacological Classification
PALONOSETRON HYDROCHLORIDE
Serotonin-3 Receptor Antagonist [EPC]; Serotonin 3 Receptor Antagonists [MoA]
MeSH Pharmacological Classification
Drugs used to prevent NAUSEA or VOMITING.
Drugs that bind to but do not activate SEROTONIN 5-HT3 RECEPTORS, thereby blocking the actions of SEROTONIN or SEROTONIN 5-HT3 RECEPTOR AGONISTS.
応用分野
説明Palonosetron is a new generation 5-HT3 antagonist and It has hasgreater receptor-binding properties, which results in a much longer half-life than the previously described drugs. This selective and conformationally restricted 5-HT3 receptor antagonist was approved for the treatment of chemotherapy-induced nausea and vomiting. The drug was originally developed by Syntex Corp (now Roche Bioscience) and is currently being developed by Helsinn and MGI Pharm.
使用Palonosetron is a serotonin 5-HT3 receptor antagonist used in the prevention and treatment of chemotherapy-induced nausea and vomiting (CINV). Antiemetic.
補足説明
定義ChEBI: An organic heterotricyclic compound that is an antiemetic used (as its hydrochloride salt) in combination with netupitant (under the trade name Akynzeo) to treat nausea and vomiting in patients undergoing cancer chemotherapy.
関連反応
5 件
化合物ノート
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