基本情報
- CAS
705260-08-8- 標準SMILES
CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1.O=S(=O)(O)O- InChIKey
NQRYCIGCIAWEIC-CKLVGUEFSA-N- 分子式
- C29H35FN2O8S
- 平均分子量
- 590.7 g/mol
- 単同位体質量
- 590.20981541
概要
Vorapaxar sulfate is an organic sulfate salt obtained by combining vorapaxar with one molar equivalent of sulfuric acid. A protease-activated receptor-1 antagonist used for the reduction of thrombotic cardiovascular events in patients with a history of myocardial infarction (MI) or with peripheral arterial disease. It has been shown to reduce the rate of a combined endpoint of cardiovascular death, MI, stroke and urgent coronary revascularisation. It has a role as a cardiovascular drug, a platelet aggregation inhibitor and a protease-activated receptor-1 antagonist. It contains a vorapaxar(1+).
名称と識別子
- 優先名称
- Vorapaxar Sulfate
- IUPAC
- ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate;sulfuric acid
- 現地名
- 硫酸ボラパキサル
- 英語名
- Vorapaxar Sulfate
- 分子式
- C29H35FN2O8S
- 分子量
- 590.66
名称と別名
VORAPAXAR SULFATE705260-08-8Sch 530348DTXSID60990731IN66038E6CCHEBI:83314RefChem:56277DTXCID401513428686-297-3ZontivityVorapaxar (sulfate)Vorapaxar sulfate [USAN]
名称をさらに表示
硫酸ボラパキサルボラパキサル硫酸塩ボラパキサル硫酸塩 (JAN)Vorapaxar-d5SCH 530348 sulfateSCH-530348SCH530348vorapaxar impurity Avorapaxar monosulfateVorapaxar Sulfate APIVorapaxar sulfate salt
MFCD16038877Carbamic acid, N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(1E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]dodecahydro-1-methyl-3-oxonaphtho[2,3-c]furan-6-yl]-, ethyl ester, sulfate (1:1)ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate;sulfuric acidethyl ((1R,3aR,4aR,6R,8aR,9S,9aS)-9-((E)-2-(5-(3-fluorophenyl)pyridin-2-yl)vinyl)-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl)carbamate sulfateSCH 530348 (sulfate)UNII-IN66038E6CZontivity (TN)2-((E)-2-((3R,3aS,4S,4aR,7R,8aR,9aR)-7-((ethoxycarbonyl)amino)-3-methyl-1-oxododecahydronaphtho(2,3-c)furan-4-yl)ethenyl)-5-(3-fluorophenyl)pyridinium hydrogen sulfate
データベース識別子
- CAS
705260-08-8- PubChem CID
- 10077129
- DTXSID
DTXSID60990731- ChEMBL
CHEMBL2107386- ChEBI
CHEBI:83314- UNII
- IN66038E6C
- EC Number
- 686-297-3
物性
構造計算による物性
- 極性表面積
- 161 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 10
- 回転可能結合数
- 6
- 重原子数
- 41
- 形式電荷
- 0
- 複雑度
- 902
実験および物理化学的性質
Human Drugs
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
物理化学的性質
- 貯蔵温度
- 4 °C, · 4°C, away from moisture
- 溶解性
- 125 mg/mL · DMSO : 125 mg/mL (211.63 mM; Need ultrasonic)| (insoluble)
- 外見
- Solid
- 色
- White to off-white
- 水溶解度
- 0.1 mg/mL · Water : < 0.1 mg/mL (ultrasonic;warming;heat to 60°C)
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
Warning
H361 (92.3%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
P203, P260, P273, P280, P318, P319, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 13 reports by companies from 3 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 CategoriesRepr. 2 (92.3%)
毒性情報
Drug Induced Liver Injury
Drug Induced Liver Injury Rank (DILIrank 2.0)
Vorapaxar sulfate
vNo-DILI-concern
0
No match
DOI:10.1016/j.drudis.2016.02.015
安全データ
- 注意喚起語
- 警告
- 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
MeSH Pharmacological Classification
Drugs or agents which antagonize or impair any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system.
応用分野
説明Merck Sharp & Dohme successfully obtained approval in the EU in 2014 for vorapaxar sulfate, marketed as Zontivity®. The drug is a first-in-class thrombin receptor (also referred to as a protease-activated or PAR-1) antagonist which, when used in conjunction with antiplatelet therapy, has been shown to reduce the chance of myocardial infarction and stroke, particularly in patients with a history of cardiac events. Antagonism of PAR-1 allows for thrombin-mediated fibrin deposition while blocking thrombinmediated platelet activation.
使用SCH-530348 is a novel antiplatelet agent undergoing development by Schering-Plough Corp for the treatment and prevention of atherothrombosis. acute coronary syndrome (unstable angina/non-ST segment elevation myocardial infarction) and secondary prevention of cardiovascular events in high-risk patients.
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補足説明
定義ChEBI: An organic sulfate salt obtained by combining vorapaxar with one molar equivalent of sulfuric acid. A protease-activated receptor-1 antagonist used for the reduction of thrombotic cardiovascular events in patients with a history of myocardial infarction (M ) or with peripheral arterial disease. It has been shown to reduce the rate of a combined endpoint of cardiovascular death, MI, stroke and urgent coronary revascularisation.
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