胂噻醇 | 119-96-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 胂噻醇
• 中文别名: 双硫亚胂胺
• 英文名称: arsthinol
• 英文别名: Balarsen；2-acetylamino-4-(4-hydroxymethyl-[1,3,2]dithiarsolan-2-yl)-phenol；Arsthinenol；mercaptoarsenical；mercaptoarsenol；N-[2-hydroxy-5-[4-(hydroxymethyl)-1,3,2-dithiarsolan-2-yl]phenyl]acetamide
• CAS: 119-96-0
• 化学式: C₁₁H₁₄AsNO₃S₂
• 分子量: 347.291
• InChiKey: MRUDSZSRLQAPOG-UHFFFAOYSA-N

物化性质

• 熔点：
  163-166°
• 溶解度：
  DMSO:0.0(最大浓度 mg/mL);0.0(最大浓度 mM)

计算性质

• 辛醇/水分配系数(LogP)：
  0.89
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  120
• 氢给体数：
  3
• 氢受体数：
  5

ADMET

代谢

89% 肝

89% Hepatic

来源:DrugBank

安全信息

• 海关编码：
  2924299090

反应信息

• 作为产物：
  描述：

  对甲苯磺酰乙腈 以 水 为溶剂， 反应 0.5h， 生成 胂噻醇
  参考文献：
  名称：

  (2-Phenyl-[1,3,2]dithiarsolan-4-yl)-methanol derivatives show in vitro antileukemic activity

  摘要：

  The antileukemic activity of a series of (2-Phenyl-[1,3,2]dithiarsolan-4-yl)-methanol derivatives was tested on K562 and U937 human leukemia cell lines. Their systemic toxicity was estimated by the corresponding LD50 on mice. The cytotoxic activity of each derivative was significantly better than that of arsenic trioxide and the therapeutic index (T.I. = LD50/IC50) was improved. No correlation between log P and the activity or the toxicity was found. (c) 2005 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2005.11.007

文献信息

• (2-Phenyl-[1,3,2]dithiarsolan-4-yl)-methanol derivatives show in vitro antileukemic activity
  作者：Stéphane Gibaud、Raphaël Alfonsi、Pierre Mutzenhardt、Isabelle Fries、Alain Astier

  DOI：10.1016/j.jorganchem.2005.11.007

  日期：2006.2

  The antileukemic activity of a series of (2-Phenyl-[1,3,2]dithiarsolan-4-yl)-methanol derivatives was tested on K562 and U937 human leukemia cell lines. Their systemic toxicity was estimated by the corresponding LD50 on mice. The cytotoxic activity of each derivative was significantly better than that of arsenic trioxide and the therapeutic index (T.I. = LD50/IC50) was improved. No correlation between log P and the activity or the toxicity was found. (c) 2005 Elsevier B.V. All rights reserved.