3-{4-[(3-adamantan-1-yl-ureido)-methyl]-piperidine-1-carbonyl}-benzoic acid methyl ester | 913548-58-0

• 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-{4-[(3-adamantan-1-yl-ureido)-methyl]-piperidine-1-carbonyl}-benzoic acid methyl ester
• 英文别名: methyl 3-[4-[(1-adamantylcarbamoylamino)methyl]piperidine-1-carbonyl]benzoate
• CAS: 913548-58-0
• 化学式: C₂₆H₃₅N₃O₄
• 分子量: 453.582
• InChiKey: PEYCHCSGUMBBLV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  33
• 可旋转键数：
  6
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  87.7
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-{4-[(3-adamantan-1-yl-ureido)-methyl]-piperidine-1-carbonyl}-benzoic acid methyl ester 在 氢氧化钾 作用下， 以 甲醇 为溶剂， 反应 6.0h， 生成 3-{4-[(3-Adamantan-1-yl-ureido)-methyl]-piperidine-1-carbonyl}-benzoic acid
  参考文献：
  名称：

  可溶性环氧化物水解酶的构象受限抑​​制剂的合成和SAR。

  摘要：

  已经开发了一系列人可溶性环氧化物水解酶（sEH）的构象受限的抑制剂。所述化合物对重组sEH的抑制能力为4.2μM至1.1nM。N-（1-乙酰基哌啶-4-基）-N'-（金刚烷基-1-基）尿素（5a）是一种有效的抑制剂（IC（50）= 7.0 nM），在犬中也可口服生物利用。

  DOI：

  10.1016/j.bmcl.2006.07.009
• 作为产物：
  描述：

  异氰酸1-金刚烷酯 在 盐酸 、 4-二甲氨基吡啶 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 三乙胺 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 为溶剂， 反应 20.0h， 生成 3-{4-[(3-adamantan-1-yl-ureido)-methyl]-piperidine-1-carbonyl}-benzoic acid methyl ester
  参考文献：
  名称：

  可溶性环氧化物水解酶的构象受限抑​​制剂的合成和SAR。

  摘要：

  已经开发了一系列人可溶性环氧化物水解酶（sEH）的构象受限的抑制剂。所述化合物对重组sEH的抑制能力为4.2μM至1.1nM。N-（1-乙酰基哌啶-4-基）-N'-（金刚烷基-1-基）尿素（5a）是一种有效的抑制剂（IC（50）= 7.0 nM），在犬中也可口服生物利用。

  DOI：

  10.1016/j.bmcl.2006.07.009

文献信息

• CONFORMATIONALLY RESTRICTED UREA INHIBITORS OF SOLUBLE EPOXIDE HYDROLASE
  申请人：Hammock D. Bruce

  公开号：US20070225283A1

  公开（公告）日：2007-09-27

  Inhibitors of the soluble epoxide hydrolase (sEH) are provided that incorporate multiple pharmacophores and are useful in the treatment of diseases.

  提供了可抑制可溶性环氧化物水解酶（sEH）的抑制剂，这些抑制剂结合了多种药效团，并且在治疗疾病方面具有用途。
• N-(piperidinyl)-urea derivatives as inhibitors of soluble epoxide hydrolase for the treatment of e.g. hypertension or inflammations
  申请人：The Regents of the University of California

  公开号：EP2029539B1

  公开（公告）日：2016-06-29
• Deuterium-enriched pyrimidine compounds and derivatives
  申请人：Dhanoa Daljit Singh

  公开号：US20120035191A1

  公开（公告）日：2012-02-09

  The present invention is concerned with deuterium-enriched pyrimidine compounds of formula I, their derivatives and pharmaceutically acceptable salts and methods of use thereof for the prevention and treatment of cancer including brain cancer, breast cancer, blood cancer, colorectal cancer, lung cancer, liver cancer, ovarian cancer, pancreas cancer, prostate cancer, stomach cancer, testicular cancer, uterus cancer, intestinal cancer, skin cancer, and other forms of cancer; tumor progression, metastasis and fibrosis in the neuroendocrine neoplasia, fibrotic processes associated with neuroendocrine cell dysregulation for example Crohn's disease, pulmonary arterial hypertension, pulmonary hypertension associated with chronic obstructive pulmonary disease (COPD), right ventricular hypertrophy, pulmonary vascular remodeling, asthma, cystic fibrosis, hypertension, ischemic stroke, angina pectoris, congestive heart failure, arrhythmia, arterial fibrillation, neurodenerative diseases, Alzheimer's disease, dementia, cognition impairment, memory decline, schizophrenia, dementia associated with Parkinson's and Huntington's disease, Pick's disease and Jacob disease, gastrointestinal disorders including irritable bowel syndrome, gastroesophageal reflux disease, Crohn's disease, gastric emptying disorders, gastritis, emesis, nausea, vomiting, prokinesia, non-ulcer dyspepcia, urinary incontinence, feeding disorders, bulimia, anorexia, obesity, constipation, constipation, and respiratory depression, stress disorders, post-traumatic stress disorder, acute stress disorder, delirium, anxiety, depression, bipolar depression, epilepsy, Down's syndrome, pain, migraine, panic disorders, social phobia, animal phobias, and obsessive compulsive disorders, substance-related disorders including dependence and abuse, intoxication, withdrawal, and delirium arising from the use of alcohol, amphetamines, cannabis, cocaine, hallucinogens, inhalants, nicotine, opioids, hypnotics, and anxiolytics, demyelinating diseases including multiple sclerosis, ALS, peripheral neuropathy, postherpetic neurolegia, cereberal vascular disorders, acute or chronic cereberovascular damage, cerebral infarction, subarachanoid hemorrhage, and cerebral edema, bronchoconstriction, vasodilation, smooth muscle contraction, brain disorders, vascular disorders, blood flow disorders as a result of vasodilation and vasospastic diseases such as angina, vascular headache, Reynaud's disease, pulmonary hypertension, and systemic hypertension; neuropathological diseases such as Alzheimer's diseases, Parkinson's disease, huntington's disease; cardiovascular system regulation, prophylaxis and treatment of cerebral infarct, stroke, cerebral ischemia; as well as the treatment of diseases of the intestinal tract, stress-related somatic disorders, bladder function disorders such as cystitis, stress-related urinary incontinence, urinary incontinence post prostate cancer-surgery, reflex sympathetic dystrophy including shoulder/hand syndrome, bladder function disorders such as cystitis, and any nociception, pain or migraine associated with the above mentioned conditions.
• US8188289B2
  申请人：——

  公开号：US8188289B2

  公开（公告）日：2012-05-29
• US8501783B2
  申请人：——

  公开号：US8501783B2

  公开（公告）日：2013-08-06