| 1418146-54-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• CAS: 1418146-54-9
• 化学式: C₂₉H₂₅IrN₅S*Cl
• 分子量: 703.29
• InChiKey: VSGHCMPVKLESFQ-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  {bis(2-(2'-phenylato)pyridine)Cliridium(III)}2 、 4-苯基-3-硫代氨基脲 以 乙醇 、 二氯甲烷 为溶剂， 反应 72.0h， 以65%的产率得到
  参考文献：
  名称：

  Novel Bis-C,N-Cyclometalated Iridium(III) Thiosemicarbazide Antitumor Complexes: Interactions with Human Serum Albumin and DNA, and Inhibition of Cathepsin B

  摘要：

  A series of new organoiridium(III) complexes [Ir(N-C)(2)(N-S)]Cl (HN-C = 2-phenylpyridine (Hppy), N-S = methyl thiosemicarbazide (1), phenyl thiosemicarbazide (2) and naphtyl thiosemicarbazide (3)) have been synthesized and characterized. The crystal structure of (1) has been established by X-ray diffraction, showing the thiosemicarbazide ligand bound to the iridium atom as N,S-chelate. The cytotoxicity studies show that they are more active than cisplatin (about 5-fold) in T47D (breast cancer) at 48 h incubation time. On the other hand, very low resistance factors (RF) of 1-3 in A2780cisR (cisplatin-resistant ovarian carcinoma) at 48 h were observed (RF approximate to 1). Ir accumulation in T47D cell line after 48 h continuous exposure for complexes 1-3 are higher than that corresponding to cisplatin (about 10 times). The complexes 1-3 bind strongly to HSA with binding constants of about 10(4) M-1 at 296 K, binding occurring at the warfarin site I for 2. Complexes 2 and 3 are also capable of binding in the minor groove of DNA as shown by Hoechst 33258 displacement experiments. Furthermore, complex 2 is also a good cathepsin B inhibitor (an enzyme implicated in a number of cancer related events), being the enzyme reactivated by cysteine.

  DOI：

  10.1021/ic302219v