3-methyl-2-[2-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]butanoic acid

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-methyl-2-[2-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]butanoic acid
• 化学式: C₃₂H₄₅N₃O₄
• 分子量: 535.7
• InChiKey: VVHZCACEYGVJPA-SPRLGRCVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  39
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  82.1
• 氢给体数：
  2
• 氢受体数：
  6

文献信息

• CYCLOHEXANE DERIVATIVE COMPOUND
  申请人：DAIICHI SANKYO COMPANY, LIMITED

  公开号：US20140221392A1

  公开（公告）日：2014-08-07

  To find a therapeutic and/or prophylactic agent for gastrointestinal disorders and so on, the agent having excellent activity and high safety. A compound represented by the following general formula (I) or a pharmacologically acceptable salt thereof. In the formula, A represents an optionally substituted phenylene group; B represents an optionally substituted 4- to 10-membered heterocyclic group, an optionally substituted C6-C10 aryl group, or an optionally substituted C3-C10 cycloalkyl group; R 1 represents a hydrogen atom or a C1-C3 alkyl group; R 2 represents a hydrogen atom or a C1-C3 alkyl group; R 3 represents a C1-C6 alkyl group, a C3-C10 cycloalkyl group, a C1-C3 alkoxy C1-C3 alkyl group, or a C1-C3 hydroxyalkyl group; R 4 represents a hydrogen atom, a C1-C6 alkyl group, or a halogen atom; n represents an integer of 1 to 4; and X represents methylene, —O—, —NH—, —N(C1-C3 alkyl)-, —C(═O)—, —S—, —S(O)—, —S(O 2 )—, or a single bond.

  寻找治疗和/或预防胃肠道疾病等的药物，该药物具有优异的活性和高安全性。化合物由下列通式（I）或其药学上可接受的盐所表示。在该式中，A代表可选取代的苯基；B代表可选取代的4-至10-成员杂环基、可选取代的C6-C10芳基或可选取代的C3-C10环烷基；R1代表氢原子或C1-C3烷基；R2代表氢原子或C1-C3烷基；R3代表C1-C6烷基、C3-C10环烷基、C1-C3烷氧基C1-C3烷基或C1-C3羟基烷基；R4代表氢原子、C1-C6烷基或卤素原子；n代表1至4的整数；X代表亚甲基、—O—、—NH—、—N(C1-C3烷基)-、—C(═O)—、—S—、—S(O)—、—S(O2)—或单键。