4-(N'-chloroacetylureido)-2-(1,2-epoxy-1,5-dimethyl-4-hexenyl)-1-(6-hydroxymethyl-3-cyclohexenylmethyl)thiomethyl-3-methoxycyclohexanol | 135150-50-4

• 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: 4-(N'-chloroacetylureido)-2-(1,2-epoxy-1,5-dimethyl-4-hexenyl)-1-(6-hydroxymethyl-3-cyclohexenylmethyl)thiomethyl-3-methoxycyclohexanol
• 英文别名: 2-chloro-N-[[4-hydroxy-4-[[6-(hydroxymethyl)cyclohex-3-en-1-yl]methylsulfanylmethyl]-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]carbamoyl]acetamide
• CAS: 135150-50-4
• 化学式: C₂₇H₄₃ClN₂O₆S
• 分子量: 559.167
• InChiKey: WITZFMWOLCJKKO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  37
• 可旋转键数：
  11
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  146
• 氢给体数：
  4
• 氢受体数：
  7

文献信息

• Cyclohexanol derivatives, production and use thereof
  申请人：Takeda Chemical Industries, Ltd.

  公开号：EP0415294A2

  公开（公告）日：1991-03-06

  The present invention relates to a compound of the formula: wherein A is halogen, N(O)mR¹R², N⊕R¹R²R³·X⊖, S(O)nR¹ or S⊕(O)mR¹R²·X⊖ where R¹,R² and R³ are each optionally substituted hydrocarbon or heterocyclic group, X⊖ is a counter anion; m is an integer of 0 or 1; n is an integer of 0 to 2; R¹ and R² may form a nitrogen-­containing or a sulfur-containing heterocyclic ring, which may further form a condensed ring, with the adjacent nitrogen atom or sulfur atom, and these nitrogen-containing or sulfur-containing heterocyclic rings may have substituents, B is O or NR⁴ where R⁴ is hydrogen or an optionally substituted lower alkyl or aryl group, D is 2-methyl-1-propenyl group or isobutyl group, and E is hydrogen, an optionally substituted hydrocarbon or an optionally substituted acyl group; provided that, when A is chlorine, E is an optionally substituted hydrocarbon or acyl excepting dinitrobenzoyl, a salt thereof, production and use thereof. The novel cyclohexanol derivatives of the present invention have angiogenesis inhibiting activity and anti-tumor activity, and they are used as anti-­rheumatic agents, therapeutic agents of psoriasis, therapeutic agents of diabetic retinopathy and anti-­tumor agents.

  本发明涉及一种式化合物： 其中A为卤素、N(O)mR¹R²、N⊕R¹R²R³-X⊖、S(O)nR¹或S⊕(O)mR¹R²-X⊖ 其中R¹、R²和R³各自为任选取代的烃基或杂环基，X⊖为反离子；m为0或1的整数；n为0至2的整数；R¹ 和 R² 可与相邻的氮原子或硫原子形成含氮或含硫杂环，并可进一步形成缩合环，这些含氮或含硫杂环可带有取代基、B 是 O 或 NR⁴，其中 R⁴ 是氢或任选取代的低级烷基或芳基；D 是 2-甲基-1-丙烯基或异丁基；E 是氢、任选取代的烃或任选取代的酰基；条件是，当 A 是氯时，E 是任选取代的烃基或酰基，但二硝基苯甲酰基、其盐、其生产和使用除外。 本发明的新型环己醇衍生物具有血管生成抑制活性和抗肿瘤活性，可用作抗风湿剂、银屑病治疗剂、糖尿病视网膜病变治疗剂和抗肿瘤剂。
• US5180735A
  申请人：——

  公开号：US5180735A

  公开（公告）日：1993-01-19