tert-butyl (3S)-3-(3-amino-2-oxopropyl)pyrrolidine-1-carboxylate

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• 英文名称: tert-butyl (3S)-3-(3-amino-2-oxopropyl)pyrrolidine-1-carboxylate
• 化学式: C₁₂H₂₂N₂O₃
• 分子量: 242.31
• InChiKey: VLSKRXYBXRJOCX-VIFPVBQESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  17
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  72.6
• 氢给体数：
  1
• 氢受体数：
  4

文献信息

• METHOD FOR EXCAVATING NEW DRUG CANDIDATE TARGETING NONSTRUCTURE-STRUCTURE TRANSITION SITE AND APPARATUS FOR EXCAVATING NEW DRUG CANDIDATE
  申请人：Industry - University Cooperation Foundation Hanyang University

  公开号：EP3547177A1

  公开（公告）日：2019-10-02

  A method of discovering a drug candidate, comprising: a step in which a computer device uses bioinformatics to determine a disorder-to-order transition region of a target protein; a step in which the computer device performs molecular docking on the disorder-to-order transition region in conjunction with a library of specific compounds to select first candidate compounds capable of binding to the disorder-to-order transition region from among the compound library; and a step in which the computer device performs a molecular dynamics simulation for the first candidate compounds and the disorder-to-order transition region to select a second candidate compound from among the first candidate compounds.

  一种发现候选药物的方法，包括：第一步，计算机设备利用生物信息学确定目标蛋白质的无序-阶跃转变区；第二步，计算机设备结合特定化合物库对无序-阶跃转变区进行分子对接，从化合物库中选出能够与无序-阶跃转变区结合的第一候选化合物；第三步，计算机设备对第一候选化合物和无序-阶跃转变区进行分子动力学模拟，从第一候选化合物中选出第二候选化合物。
• Composition comprising compound inhibiting interactions of MBD2 and P66α for anti-metastasis and prevention and treatment of cancer disease
  申请人：Industry-University Cooperation Foundation Hanyang University

  公开号：US10610514B2

  公开（公告）日：2020-04-07

  The present invention relates to a composition including an inhibitor against the function of an Mi-2/NuRD chromatin remodeling complex for inhibiting metastasis and preventing and treating cancer diseases, and more particularly, the composition may inhibit the MBD2-p66α (GATAD2A) interaction by means of the Mi-2/NuRD CRC function inhibitor, and thus is expected to be effectively used as a composition capable of inhibiting metastasis and preventing and treating cancer diseases.

  本发明涉及一种包括针对 Mi-2/NuRD 染色质重塑复合物功能的抑制剂的组合物，用于抑制转移和预防及治疗癌症疾病，更具体地说，该组合物可通过 Mi-2/NuRD CRC 功能抑制剂抑制 MBD2-p66α (GATAD2A)的相互作用，因此有望有效用作能够抑制转移和预防及治疗癌症疾病的组合物。
• METHOD OF DISCOVERING NEW DRUG CANDIDATE TARGETING DISORDER-TO-ORDER TRANSITION REGION AND APPARATUS FOR DISCOVERING NEW DRUG CANDIDATE
  申请人：INDUSTRY-UNIVERSITY COOPERATION FOUNDATION HANYANG UNIVERSITY

  公开号：US20190279737A1

  公开（公告）日：2019-09-12

  A method of discovering a drug candidate, comprising: a step in which a computer device uses bioinformatics to determine a disorder-to-order transition region of a target protein; a step in which the computer device performs molecular docking on the disorder-to-order transition region in conjunction with a library of specific compounds to select first candidate compounds capable of binding to the disorder-to-order transition region from among the compound library; and a step in which the computer device performs a molecular dynamics simulation for the first candidate compounds and the disorder-to-order transition region to select a second candidate compound from among the first candidate compounds.