2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-7-[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-2-oxoheptan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-7-[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-2-oxoheptan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• 化学式: C83H107N10O19S2+
• 分子量: 1612.9
• InChiKey: OCSCWEVAJZVLIQ-HAVWHVHFSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  114
• 可旋转键数：
  41
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  418
• 氢给体数：
  9
• 氢受体数：
  25

文献信息

• Probes for In Vivo Targeting of Active Cysteine Proteases
  申请人：Bogyo Matthew S.

  公开号：US20090252677A1

  公开（公告）日：2009-10-08

  Activity-based probes, which are specific for certain active cysteine proteases (caspase, cathepsin and legumain) and carry radioactive labels, are disclosed. The present probes comprise an acyloxymethyketone (AOMK) “warhead” that binds only to active enzyme. The probes further comprise peptide-like structure that targets the probe to a specific cysteine protease or protease family, and a radiolabel on the probe, which is bound to the targeted enzyme. It has been found that the present probes are stable in vivo and give specific target images distinguishable over background. The preferred probes are labeled with a positron-emitting agent such as 64 Cu, 125 I (SPECT) and 99m Tc (PET). The probes show in vivo half-life and stability well suited for imaging.
• US8343458B2
  申请人：——

  公开号：US8343458B2

  公开（公告）日：2013-01-01