10-[2-Chloro-4-(5-fluoro-2-methyl-benzoylamino)-benzoyl]-10,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylic acid | 207670-14-2

• 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: 10-[2-Chloro-4-(5-fluoro-2-methyl-benzoylamino)-benzoyl]-10,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylic acid
• 英文别名: 10-[2-chloro-4-(5-fluoro-2-methylbenzoylamino)-benzoyl]-10,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylic acid；5-[2-Chloro-4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid
• CAS: 207670-14-2
• 化学式: C₂₈H₂₁ClFN₃O₄
• 分子量: 517.944
• InChiKey: RLNGMJLEEPCPAQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  37
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  91.6
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  10-[2-Chloro-4-(5-fluoro-2-methyl-benzoylamino)-benzoyl]-10,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylic acid 在 氢氧化钾 作用下， 以 甲醇 、 水 为溶剂， 生成 10-[2-Chloro-4-(5-fluoro-2-methyl-benzoylamino)-benzoyl]-10,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylic acid,potassium salt
  参考文献：
  名称：

  3-CARBOXAMIDE DERIVATIVES OF 5H-PYRROLO[2,1-c][1,4]-BENZODIAZEPINES

  摘要：

  公开号：

  EP1021444B1
• 作为产物：
  描述：

  利昔伐坦; 利伐普坦 在 sodium hydroxide 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 10-[2-Chloro-4-(5-fluoro-2-methyl-benzoylamino)-benzoyl]-10,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylic acid
  参考文献：
  名称：

  The design, synthesis and physical chemical properties of novel human vasopressin V 2 -receptor antagonists optimized for parenteral delivery

  摘要：

  Ionizable groups were introduced onto the 10,11 -dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine scaffold of the vasopressin V-2-antagonist WAY-VPA-985 in the search for molecules optimized for parenteral formulation. The synthesis and structure-activity relationships (SAR) are presented together with solubility data in a model parenteral system. The amine, WAY-140288 (4f), was chosen for further development. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00095-0

文献信息

• [EN] 3-CARBOXAMIDE DERIVATIVES OF 5H-PYRROLO[2,1-c][1,4]-BENZODIAZEPINES<br/>[FR] DERIVES 3-CARBOXAMIDE DE 5H-PYRROLO[2,1-c][1,4]BENZODIAZEPINES
  申请人：AMERICAN HOME PRODUCTS CORPORATION

  公开号：WO1998020011A1

  公开（公告）日：1998-05-14

  (EN) This invention relates to tricyclic non-peptide vasopressin antagonists which are useful in treating conditions where decreased vasopressin levels are desired, such as in congestive heart failure, in disease conditions with excess renal water reabsorption and in conditions with increased vascular resistance and coronary vasoconstriction, the compounds having general structure (I).(FR) La présente invention concerne des antagonistes non peptidiques tricycliques de la vasopressine qui s'utilisent dans le traitement de troubles nécessitant une baisse du taux de vasopressine comme dans le cas de l'insuffisance cardiaque globale, de troubles liés à l'hyper-réabsorption d'eau par les reins, et de troubles liés à une augmentation de la résistance vasculaire et à la vasoconstriction coronaire. Ces composés présentent la structure générale (I).
• 3-CARBOXAMIDE DERIVATIVES OF 5H-PYRROLO[2,1-c][1,4]-BENZODIAZEPINES
  申请人：Wyeth

  公开号：EP1021444B1

  公开（公告）日：2003-09-24
• The design, synthesis and physical chemical properties of novel human vasopressin V 2 -receptor antagonists optimized for parenteral delivery
  作者：M.A Ashwell、J.F Bagli、T.J Caggiano、P.S Chan、A.J Molinari、C Palka、C.H Park、J.F Rogers、M Sherman、E.J Trybulski、D.K Williams

  DOI：10.1016/s0960-894x(00)00095-0

  日期：2000.4

  Ionizable groups were introduced onto the 10,11 -dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine scaffold of the vasopressin V-2-antagonist WAY-VPA-985 in the search for molecules optimized for parenteral formulation. The synthesis and structure-activity relationships (SAR) are presented together with solubility data in a model parenteral system. The amine, WAY-140288 (4f), was chosen for further development. (C) 2000 Elsevier Science Ltd. All rights reserved.