基本情報
- CAS
946075-13-4- 標準SMILES
CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.O=S(=O)([O-])O- InChIKey
LWXUIUUOMSMZKJ-KLFWAVJMSA-M- 分子式
- C35H36F2N8O9S2
- 平均分子量
- 814.8 g/mol
- 単同位体質量
- 814.20147343
概要
Isavuconazonium sulfate is an azaheterocycle sulfate salt that is a prodrug for isavuconazole, an antifungal agent used for the treatment of invasive aspergillosis and invasive mucormycosis. It has a role as a prodrug, an orphan drug, an ergosterol biosynthesis inhibitor and an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is an azaheterocycle sulfate salt, a conazole antifungal drug and a triazole antifungal drug. It contains an isavuconazonium.
名称と識別子
- 優先名称
- Isavuconazonium Sulfate
- IUPAC
- [2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;hydrogen sulfate
- 現地名
- アイサブコナゾニウム硫酸塩
- 英語名
- Isavuconazonium sulfate
- 分子式
- C35H36F2N8O9S2
- 分子量
- 814.84
名称と別名
Isavuconazonium sulfate946075-13-4CresembaBAL-8557-002BAL8557-002AK182031Q44514JVAK-1820CHEBI:85977DTXSID9010262161-((2R,3R)-3-(4-(4-Cyanophenyl)-1,3-thiazol-2-yl)-2-(2,5-difluorophenyl)-2-hydroxybutyl)-4-((1RS)-1-((methyl(3-((((methylamino)acetyl)oxy)methyl)pyridin-2-yl)carbamoyl)oxy)ethyl)-1H-1,2,4-triazol-4-ium monosulfateGlycine, N-methyl-, (2-(((1-(1-((2R,3R)-3-(4-(4-cyanophenyl)-2-thiazolyl)-2-(2,5-difluorophenyl)-2-hydroxybutyl)-4H-1,2,4-triazolium-4-yl)ethoxy)carbonyl)methylamino)-3-pyridinyl)methyl ester, sulfate (1:1)
名称をさらに表示
アイサブコナゾニウム硫酸塩イサブコナゾニウム硫酸塩IsavuconazonISAVUCONAZOLE SULFATEEdoxaban Free Basesavuconazonium SulfateBAL 8557-002Etoposide SulfateIsaaconazole sulfateEscaconazole sulfateElsa Conazole Sulfate
1-{(2R,3R)-3-[4-(4-Cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl}-4-[(1RS)-1-({methyl[3-({[(methylamino)acetyl]oxy}methyl)pyridin-2-yl]carbamoyl}oxy)ethyl]-1H-1,2,4-triazol-4-ium monosulfateGlycine, N-methyl-, [2-[[[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-2-thiazolyl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-4H-1,2,4-triazolium-4-yl]ethoxy]carbonyl]methylamino]-3-pyridinyl]methyl ester, sulfate (1:1)RefChem:56948DTXCID601510470619-052-6Isavuconazonium (sulfate)Isavuconazonium sulfate [USAN]1-((2R,3R)-3-(4-(4-cyanophenyl)thiazol-2-yl)-2-(2,5-difluorophenyl)-2-hydroxybutyl)-4-(1-((methyl(3-(((methylglycyl)oxy)methyl)pyridin-2-yl)carbamoyl)oxy)ethyl)-1H-1,2,4-triazol-4-ium hydrogen sulfate
物性
構造計算による物性
- 極性表面積
- 273 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 17
- 回転可能結合数
- 15
- 重原子数
- 56
- 形式電荷
- 0
- 複雑度
- 1,290
実験および物理化学的性質
DrugsPharmaceuticals -> Anti infectives for systemic use -> Antibacterials for systemic use
Human Drugs
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
物理化学的性質
- 貯蔵温度
- -20 °C · Store at -20°C
- 溶解性
- 93.34 · DMSO:93.34(Max Conc. mg/mL);114.55(Max Conc. mM)DMSO:PBS (pH 7.2) (1:5):0.16(Max Conc. mg/mL);0.2(Max Conc. mM)Ethanol:10.0(Max Conc. mg/mL);12.27(Max Conc. mM)
- 外見
- A crystalline solid
- 色
- White to off-white
- InChIKey
- LWXUIUUOMSMZKJ-XHOYWDQFNA-M
- SMILES
- S(O)([O-])(=O)=O.[C@@](C1C=C(F)C=CC=1F)(O)(CN1N=C[N+](C(C)OC(=O)N(C2N=CC=CC=2COC(=O)CNC)C)=C1)[C@H](C1SC=C(C2C=CC(C#N)=CC=2)N=1)C |&1:5,41,r|
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 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 (100%)
毒性情報
Drug Induced Liver Injury
Drug Induced Liver Injury Rank (DILIrank 2.0)
Isavuconazonium sulfate
Ambiguous-DILI-concern
8
Warnings & precautions
DOI:10.1016/j.drudis.2016.02.015
安全データ
- wgk
- WGK 3
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Repr. 2STOT RE 1
- ストレージクラス
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
化学と産業
薬理情報
FDA Pharmacological Classification
ISAVUCONAZONIUM SULFATE
Azoles [CS]; Cytochrome P450 3A4 Inhibitors [MoA]; P-Glycoprotein Inhibitors [MoA]; Azole Antifungal [EPC]; Organic Cation Transporter 2 Inhibitors [MoA]
MeSH Pharmacological ClassificationSubstances that destroy fungi by suppressing their ability to grow or reproduce. They differ from FUNGICIDES, INDUSTRIAL because they defend against fungi present in human or animal tissues.
応用分野
説明Isavuconazonium sulfate is an orally bioavailable, safe, second-generation triazole antifungal agent approved by the U.S. Food and Drug Administration (FDA) for the treatment of invasive Aspergillosis and invasive Mucormycosis in adults 18 years of age and older. Currently available under the brand name Cresemba, the most common side effects include liver test abnormalities, nausea, vomiting, dyspnea, abdominal pain, diarrhoea, injection site reactions, headache, hypokalemia and rash.
使用Isavuconazonium Sulfate can be prepared to be used as an antifungal drug.
補足説明
定義ChEBI: An azaheterocycle sulfate salt that is a prodrug for isavuconazole, an antifungal agent used for the treatment of invasive aspergillosis and invasive mucormycosis.
サプライヤー
読み込み中…
公開中の見積依頼
読み込み中…
関連反応
0 件
現在のフィルター条件では反応記録がありません。
化合物ノート
読み込み中…