1-(2-氯-1,3-噻唑-4-基)甲胺 | 139425-75-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 1-(2-氯-1,3-噻唑-4-基)甲胺
• 中文别名: 2-氯-4-氨基甲基噻唑
• 英文名称: (2-chlorothiazol-4-yl)methanamine
• 英文别名: (2-chloro-1,3-thiazol-4-yl)methanamine
• CAS: 139425-75-5
• 化学式: C₄H₅ClN₂S
• 分子量: 148.616
• InChiKey: BEONHKYAZHIDOA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  8
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  67.2
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-(2-氯-1,3-噻唑-4-基)甲胺 在 氨 作用下， 以 甲醇 为溶剂， 反应 16.5h， 生成 4-(氨基甲基)-1,3-噻唑-2-胺
  参考文献：
  名称：

  Novel Orally Active Antimalarial Thiazoles

  摘要：

  An aminomethylthiazole pyrazole carboxamide lead 3 with good in vitro antiplasmodial activity [IC50: 0.08 mu M (K1, chloroquine and multidrug resistant strain) and 0.07 mu M (NF54, chloroquine sensitive strain)] and microsomal metabolic stability was identified from whole cell screening of a SoftFocus kinase library. Compound 3 also exhibited in vivo activity in the P. berghei mouse model at 4 x 50 mg/kg administration via the oral route, showing 99.5% activity and 9 days survival and showed low in vitro cytotoxicity. Pharmacokinetic studies in rats revealed good oral bioavailability (51% at 22 mg/kg) with a moderate rate of absorption, reasonable half-life (t(1/2) 3 h), and high volume of distribution with moderately high plasma and blood clearance after IV administration. Toward toxicity profiling, 3 exhibited moderate potential to inhibit CYP1A2 (IC50 = 1.5 mu M) and 2D6 (IC50 = 0.4 mu M) as well as having a potential hERG liability (IC50 = 3.7 mu M).

  DOI：

  10.1021/jm201108k

文献信息

• [EN] HEPATITIS B CORE PROTEIN ALLOSTERIC MODULATORS<br/>[FR] MODULATEURS ALLOSTÉRIQUES DES PROTÉINES DU NOYAU DE L'HÉPATITE B
  申请人：UNIV INDIANA RES & TECH CORP

  公开号：WO2015138895A1

  公开（公告）日：2015-09-17

  ABSTRACT The present disclosure provides, in part, compounds having allosteric effector properties against Hepatitis B virus Cp. Also provided herein are methods of treating viral infections, such as hepatitis B, comprising administering to a patient in need thereof a disclosed compound.

  摘要 本公开提供了部分具有对乙型肝炎病毒Cp具有变构效应的化合物。本文还提供了治疗病毒感染（如乙型肝炎）的方法，包括向需要的患者施用所述化合物。