甲基2-({4-[(硝基氧基)甲基]苯甲酰基}硫基)苯甲酸酯 | 258278-64-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 甲基2-({4-[(硝基氧基)甲基]苯甲酰基}硫基)苯甲酸酯
• 英文名称: methyl S-(4-nitrooxymethylbenzoyl)-thiosalicylate
• 英文别名: Methyl 2-[4-(nitrooxymethyl)benzoyl]sulfanylbenzoate
• CAS: 258278-64-7
• 化学式: C₁₆H₁₃NO₆S
• 分子量: 347.348
• InChiKey: JDIVRBDMTYQVOK-UHFFFAOYSA-N

物化性质

• 沸点：
  493.8±45.0 °C(Predicted)
• 密度：
  1.40±0.1 g/cm3(Predicted)
• 溶解度：
  DMF:50.0(最大浓度 mg/mL);143.53(最大浓度 mM)DMSO:35.0(最大浓度 mg/mL);100.47(最大浓度 mM)乙醇:11.0(最大浓度 mg/mL);31.58(最大浓度 mM)

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  24
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  124
• 氢给体数：
  0
• 氢受体数：
  7

安全信息

• 安全说明：
  S22,S24/25
• WGK Germany：
  3

反应信息

• 作为产物：
  描述：

  对溴甲基苯甲酸 在 silver nitrate 、 N,N'-羰基二咪唑 作用下， 以 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 生成 甲基2-({4-[(硝基氧基)甲基]苯甲酰基}硫基)苯甲酸酯
  参考文献：
  名称：

  NO-Donors, part 3: nitrooxyacylated thiosalicylates and salicylates – synthesis and biological activities##For part 2 see [1]

  摘要：

  Organic nitrates release nitric oxide when incubated with thiosalicylic acid. S-Nitrooxyacylated esters and amides of thiosalicylic acid, together with the corresponding salicylates, were synthesized in order to perform a first in vitro evaluation of these new nitrate-thiol-hybrid prodrugs. These prodrugs might release NO in vivo after biotransformation without the use of endogenous reductives. None of these prodrugs released NO spontaneously when dissolved in buffer solution, but they did activate soluble guanylyl cyclase and induced vasodilatation of phenylephrine-pretreated male Wistar rat aorta in a potency range between that of isosorbiddinitrate and glycerole trinitrate. (C) 1999 Editions scientifiques et medicales Elsevier SAS.

  DOI：

  10.1016/s0223-5234(99)00110-5

文献信息

• METHODS AND COMPOSITIONS FOR TREATING PERIPHERAL VASCULAR DISEASE
  申请人：Exodos Life Sciences Limited Partnership

  公开号：EP2512479A1

  公开（公告）日：2012-10-24
• COMPOSITIONS FOR TREATING PERIPHERAL VASCULAR DISEASE
  申请人：Exodos Life Sciences Limited Partnership

  公开号：EP2512479B1

  公开（公告）日：2016-03-30
• A GNRH ANTAGONIST FOR USE IN THE TREATMENT OF A WOMEN AFFECTED WITH POLYCYSTIC OVARY SYNDROME
  申请人：Institut National de la Santé et de la Recherche Médicale

  公开号：EP3600373A1

  公开（公告）日：2020-02-05
• [EN] BINARY COMPOSITIONS COMPRISING AN NO-DONOR AND AN A-SMASE INHIBITOR FOR THE TREATMENT OF RESPIRATORY DISEASES<br/>[FR] COMPOSITIONS BINAIRES COMPRENANT UN DONNEUR D'OXYDE NITRIQUE ET UN INHIBITEUR DE L'A-SMASE, SERVANT AU TRAITEMENT DE MALADIES RESPIRATOIRES
  申请人：PHARMAPATENTS GLOBAL LTD

  公开号：WO2010035047A1

  公开（公告）日：2010-04-01

  The present invention relates to a pharmaceutical composition comprising an A-SMase inhibitor and/or a NO-donor. Preferred A-SMase inhibitors are tricyclic antidepressants, most preferably amitriptyline. A preferred NO-donor is arginine. Preferably the pharmaceutical composition comprises an A-SMase inhibitor and a NO-donor, which preferably act synergistically to inhibit A-SMase. The pharmaceutical composition is suitable for treating or preventing respiratory disorders such as chronic cough, cystic fibrosis, chronic obstructive pulmonary disease, idiopathic pulmonary fibrosis and emphysema. Preferably the pharmaceutical composition is administered by inhalation. The present invention also relates to methods of treating or preventing respiratory disorders, methods of inhibiting A-SMase, and assays for investigating the effect of test compounds upon A-SMase activity in vitro.
• [EN] METHODS AND COMPOSITIONS FOR TREATING PERIPHERAL VASCULAR DISEASE<br/>[FR] MÉTHODES ET COMPOSITIONS DESTINÉES AU TRAITEMENT DE MALADIES VASCULAIRES PÉRIPHÉRIQUES
  申请人：EXODOS LIFE SCIENCES LTD PARTNERSHIP

  公开号：WO2011075655A1

  公开（公告）日：2011-06-23

  The invention features a method of treating a peripheral vascular disease or a condition associated with a peripheral vascular disease by administering to a subject an effective amount of at least one phosphodiesterase type 5 inhibitor and at least one nitric oxide donor. The invention also features compositions formulated for topical or oral administration including at least one phosphodiesterase type 5 inhibitor, at least one nitric oxide donor, and a pharmaceutically acceptable carrier, as well as kits including these compositions. These methods, compositions, and kits can optionally include other therapeutic agents.