Bendamustine Hydrochloride
BENDAMUSTINE HCL · BendaMustine hydrochloride hydrate · EP3101 · Treanda · SDX 105 · DD6304600 · CYTOSTASAN · Ribomustin
식별자 및 물리적 특성
| CAS No. | 3543-75-7 |
|---|---|
| 분자식 | C16H22Cl3N3O2 |
| 평균 분자량 | 394.7 g/mol |
| 단동위원소 질량 | 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 |
화학 및 물리적 성질
| 극성 표면적 | 58.4 |
|---|---|
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 9 |
| 무거운 원자 수 | 24 |
| 형식 전하 | 0 |
| 복잡도 | 380 |
| Human Drugs | Breast FeedingLactationAntineoplastic Agents, AlkylatingNitrosourea CompoundsFDA approved drugs -> Active ingredient |
| 녹는점 | 149-151°C |
| 저장 조건 | room temp |
| 용해도 | H2O: >30mg/mL |
| 물리적 상태 | 가루 |
| 색상 | 회백색 |
| Merck | 14,1034 |
| 주요 응용 | (저분자 의약품) |
| 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 |
화학적 성질
Pale Brown Crystals
안전 및 규제
| GHS 분류 | 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 |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | DE1590000 |
| 운송 번호(UN) | UN 2811 6.1 / PGIII |
| 독성 | LD50 (monohydrate) in mice, rats (mg/kg): 400-500, 200-300 orally80, 40 i.v. (Horn) |
| 관세 코드 | 29339900 |
| 위험 문구(R) | 60-61-22-40 |
| 위험 표시 | T,Xn |
| 안전 문구(S) | 36-37 |
| 포장분류 | III |
| 위험 등급 | 6.1Acute Tox. 3 OralCarc. 2Muta. 2Repr. 2 |
| 저장 분류 | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
용도
용도
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
일반 설명
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.