2-Chloro-5-(3-methoxypropyl)benzoic acid | 1422206-46-9

• 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: 2-Chloro-5-(3-methoxypropyl)benzoic acid
• 英文别名: 2-chloro-5-(3-methoxypropyl)benzoic acid
• CAS: 1422206-46-9
• 化学式: C₁₁H₁₃ClO₃
• 分子量: 228.675
• InChiKey: GRCNOMBMIPDXPV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  15
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-Chloro-5-(3-methoxypropyl)benzoic acid 在 草酰氯 、 二甲基亚砜 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 生成
  参考文献：
  名称：

  Design and optimization of a substituted amino propanamide series of renin inhibitors for the treatment of hypertension

  摘要：

  The discovery and SAR of a new series of substituted amino propanamide renin inhibitors are herein described. This work has led to the preparation of compounds with in vitro and in vivo profiles suitable for further development. Specifically, challenges pertaining to oral bioavailability, covalent binding and time-dependent CYP 3A4 inhibition were overcome thereby culminating in the identification of compound 50 as an optimized renin inhibitor with good efficacy in the hypertensive double-transgenic rat model. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.02.036
• 作为产物：
  描述：

  在 二异丁基氢化铝 作用下， 以 二氯甲烷 为溶剂， 反应 3.0h， 生成 2-Chloro-5-(3-methoxypropyl)benzoic acid
  参考文献：
  名称：

  Design and optimization of a substituted amino propanamide series of renin inhibitors for the treatment of hypertension

  摘要：

  The discovery and SAR of a new series of substituted amino propanamide renin inhibitors are herein described. This work has led to the preparation of compounds with in vitro and in vivo profiles suitable for further development. Specifically, challenges pertaining to oral bioavailability, covalent binding and time-dependent CYP 3A4 inhibition were overcome thereby culminating in the identification of compound 50 as an optimized renin inhibitor with good efficacy in the hypertensive double-transgenic rat model. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.02.036

文献信息

• Heterocyclic Derivative and Pharmaceutical Drug
  申请人：Otsu Hironori

  公开号：US20140221339A1

  公开（公告）日：2014-08-07

  The present invention provides a novel heterocyclic derivative or a pharmaceutically acceptable salt thereof. For example, the present invention provides a heterocyclic derivative of the general formula [1] or its tautomer, or a pharmaceutically acceptable salt thereof: wherein R 1 and R 2 are the same or different aromatic rings, etc., and ring A is a heterocyclic ring. The compound of the invention or a pharmaceutically acceptable salt thereof has potent mPGES-1 inhibiting activity and is useful as an agent for the treatment or prevention of a disease, such as rheumatoid arthritis, osteoarthritis, temporomandibular joint disorders, low back pain, endometriosis, dysmenorrhea, overactive bladder, malignant tumors or neurodegenerative disease.

  本发明提供了一种新型的杂环衍生物或其药学上可接受的盐。例如，本发明提供了一种通式[1]或其互变异构体的杂环衍生物，或其药学上可接受的盐：其中R1和R2是相同或不同的芳香环等，环A是杂环。本发明的化合物或其药学上可接受的盐具有强效的mPGES-1抑制活性，并可用作治疗或预防疾病的药物，例如类风湿性关节炎、骨关节炎、颞下颌关节紊乱、腰痛、子宫内膜异位症、痛经、过度活动的膀胱、恶性肿瘤或神经退行性疾病的药物。
• HETEROCYCLIC DERIVATIVE AND PHARMACEUTICAL DRUG
  申请人：Nippon Shinyaku Co., Ltd.

  公开号：EP2746265A1

  公开（公告）日：2014-06-25

  The present invention provides a novel heterocyclic derivative or a pharmaceutically acceptable salt thereof. For example, the present invention provides a heterocyclic derivative of the general formula [1] or its tautomer, or a pharmaceutically acceptable salt thereof: wherein R1 and R2 are same or diferent aromatic ring, etc., and ring A is a heterocyclic ring. The compound of the invention or a pharmaceutically acceptable salt thereof has potent mPGES-1 inhibiting activity and is useful as an agent for the treatment or prevension of a disease, such as rheumatoid arthritis, osteoarthritis, temporomandibular joint disorders, low back pain, endometriosis, dysmenorrhea, overactive bladder, malignant tumors or neurodegenerative disease.

  本发明提供了一种新型杂环衍生物或其药学上可接受的盐。例如，本发明提供了通式[1]的杂环衍生物或其同系物，或其药学上可接受的盐： 其中 R1 和 R2 是相同或不同的芳香环等，环 A 是杂环。 本发明的化合物或其药学上可接受的盐具有强效的 mPGES-1 抑制活性，可用作治疗或预防疾病的药物，如类风湿性关节炎、骨关节炎、颞下颌关节紊乱、腰背痛、子宫内膜异位症、痛经、膀胱过度活动症、恶性肿瘤或神经退行性疾病。
• HETEROCYCLIC DERIVATIVE AS MICROSOMAL PROSTAGLANDIN E SYNTHASE (mPGEs) INHIBITOR
  申请人：Nippon Shinyaku Co., Ltd.

  公开号：EP2746265B1

  公开（公告）日：2015-11-18
• US9216968B2
  申请人：——

  公开号：US9216968B2

  公开（公告）日：2015-12-22
• US9732066B2
  申请人：——

  公开号：US9732066B2

  公开（公告）日：2017-08-15