ベンダムスチン塩酸塩
ベンダムスチン塩酸塩 · 4-[5-[ビス(2-クロロエチル)アミノ]-1-メチル-1H-ベンゾイミダゾール-2-イル]酪酸·塩酸塩 · シトスタサン · 4-[1-メチル-5-[ビス(2-クロロエチル)アミノ]-1H-ベンゾイミダゾール-2-イル]酪酸·塩酸塩 · 塩酸ベンダムスチン · ベンダムスチン塩酸塩水和物 · 5-[ビス(2-クロロエチル)アミノ]-1-メチルベンゾイミダゾール-2-酪酸塩酸塩水和物 · ベンダマスチン塩酸塩 HYDRATE
識別子と物理属性
| CAS No. | 3543-75-7 |
|---|---|
| 分子式 | C16H22Cl3N3O2 |
| 平均分子量 | 394.7 g/mol |
| 単同位体質量 | 393.07775998 g/mol |
| SMILES | Cl.Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21 |
| InChIKey | ZHSKUOZOLHMKEA-UHFFFAOYSA-N |
| PubChem CID | 77082 |
| ChEMBL | CHEMBL1201734 |
| EC No. | 631-540-0 |
| DTXSID | DTXSID40188912 |
| 現地名 | ベンダムスチン塩酸塩 |
化学・物理的性質
| 極性表面積 | 58.4 |
|---|---|
| 水素結合供与体数 | 2 |
| 水素結合受容体数 | 4 |
| 回転可能結合数 | 9 |
| 重原子数 | 24 |
| 形式電荷 | 0 |
| 複雑度 | 380 |
| Human Drugs | Breast FeedingLactationAntineoplastic Agents, AlkylatingNitrosourea CompoundsFDA approved drugs -> Active ingredient |
| 融点 | 149-151°C |
| 貯蔵条件 | room temp |
| 溶解度 | H2O: >30mg/mL |
| 外観・状態 | 粉 |
| 色 | オフホワイト |
| Merck | 14,1034 |
| 主な用途 | （医薬品低分子化合物） |
| InChI | InChI=1S/C16H21Cl2N3O2.ClH/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23/h5-6,11H,2-4,7-10H2,1H3,(H,22,23) |
| InChIKey | ZHSKUOZOLHMKEA-UHFFFAOYSA-N |
| SMILES | C12N=C(CCCC(=O)O)N(C)C=1C=CC(N(CCCl)CCCl)=C2.Cl |
| CAS データベース | 3543-75-7(CAS DataBase Reference) |
化学的特性
Pale Brown Crystals
安全性と法規制
| GHS 分類 | DangerH301 (95.9%): Toxic if swallowed [Danger Acute toxicity, oral]P203, P264, P270, P280, P301+P316, P318, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 49 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (95.9%) |
| Drug Induced Liver Injury | Drug Induced Liver Injury Rank (DILIrank 2.0)Bendamustine hydrochloridevNo-DILI-concernNo matchDOI:10.1016/j.drudis.2016.02.015 |
| Effects During Pregnancy and Lactation | ◉ Summary of Use during Lactation |
| 水環境危害等級（WGK） | 3 |
| RTECS 番号 | DE1590000 |
| 輸送番号（UN） | UN 2811 6.1 / PGIII |
| 毒性 | LD50 (monohydrate) in mice, rats (mg/kg): 400-500, 200-300 orally80, 40 i.v. (Horn) |
| 税関コード | 29339900 |
| 危険文句（R） | 60-61-22-40 |
| 危険表示 | T,Xn |
| 安全措置（S） | 36-37 |
| 危険等級 | 6.1Acute Tox. 3 OralCarc. 2Muta. 2Repr. 2 |
| 包装等級 | III |
| 貯蔵分類 | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
用途
使用
Bendamustine hydrochloride hydrate has been used as: a chemotherapy agent for chronic lymphocytic leukemia (CLL) samples to monitor spliced and unspliced gene expression an inhibitor to E3 ubiquitin-protein ligase RNF3 (HOIP) inmatrix-assisted laser desorption ionization time-of-flight mass spectrometry(MALDI-TOF) assaya cytotoxic chemotherapeutic drug in high-throughput screening to test interaction with BAY87-2243
一般的な説明
Bendamustine comprises 2-chloroethylamine alkylating group, a butyric acid side chain and a benzimidazole ring in its structure and is a nitrogen mustard. It is catabolized in the liver by the enzyme cytochrome P450 1A2 into γ hydroxyl-bendamustine and N-desmethyl-bendamustine.