3-[3-(4-cyanophenyl)ureidomethyl]-N-(4-dimethylaminomethylphenyl)benzamide | 1038548-85-4

• 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-[3-(4-cyanophenyl)ureidomethyl]-N-(4-dimethylaminomethylphenyl)benzamide
• 英文别名: 3-[3-(4-Cyano-phenyl)-ureidomethyl]-N-(4-dimethylaminomethylphenyl)-benzamide；3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-[4-[(dimethylamino)methyl]phenyl]benzamide
• CAS: 1038548-85-4
• 化学式: C₂₅H₂₅N₅O₂
• 分子量: 427.506
• InChiKey: BXCQIDVVQQYTNJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  32
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  97.3
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-[3-(4-cyanophenyl)ureidomethyl]-N-(4-dimethylaminomethylphenyl)benzamide 在 硫酸 、 三氟乙酸 作用下， 反应 36.0h， 以50%的产率得到3-[3-(4-amidophenyl)ureidomethyl]-N-(4-dimethylaminomethylphenyl)benzamide
  参考文献：
  名称：

  Hit to Lead Account of the Discovery of Bisbenzamide and Related Ureidobenzamide Inhibitors of Rho Kinase

  摘要：

  A highly selective series of bisbenzamide inhibitors of Rho-associated coiled-coil forming protein kinase (ROCK) and a related ureidoberizamide series, both identified by high throughput screening (HTS), are described. Details of the lilt validation and lead generation process, Including structure-activity relationship (SAR) studies, a selectivity assessment, target-independent profiling (TIP) results, and an analysis of functional activity using a rat aortic ring assay are discussed.

  DOI：

  10.1021/jm9014263
• 作为产物：
  描述：

  3-[3-(4-氰基苯基)脲基甲基]苯甲酸 、 4-(二甲基氨甲基)苯胺 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以76%的产率得到3-[3-(4-cyanophenyl)ureidomethyl]-N-(4-dimethylaminomethylphenyl)benzamide
  参考文献：
  名称：

  Hit to Lead Account of the Discovery of Bisbenzamide and Related Ureidobenzamide Inhibitors of Rho Kinase

  摘要：

  A highly selective series of bisbenzamide inhibitors of Rho-associated coiled-coil forming protein kinase (ROCK) and a related ureidoberizamide series, both identified by high throughput screening (HTS), are described. Details of the lilt validation and lead generation process, Including structure-activity relationship (SAR) studies, a selectivity assessment, target-independent profiling (TIP) results, and an analysis of functional activity using a rat aortic ring assay are discussed.

  DOI：

  10.1021/jm9014263

文献信息

• RHO KINASE INHIBITORS
  申请人：Dahmann Georg

  公开号：US20100041645A1

  公开（公告）日：2010-02-18

  Substituted amide and urea derivatives useful as inhibitors of Rho kinase are described, which inhibitors can be useful in the treatment of various disorders such as cardiovascular diseases, cancer, neurological diseases, renal diseases, bronchial asthma, erectile dysfunction and glaucoma.

  本文介绍了一种替代酰胺和脲衍生物，这些衍生物可用作Rho激酶的抑制剂，在治疗心血管疾病、癌症、神经系统疾病、肾脏疾病、支气管哮喘、勃起功能障碍和青光眼等各种疾病中有用。
• US8093266B2
  申请人：——

  公开号：US8093266B2

  公开（公告）日：2012-01-10
• [EN] RHO KINASE INHIBITORS<br/>[FR] INHIBITEURS DE LA RHO KINASE
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2008086047A1

  公开（公告）日：2008-07-17

  [EN] Substituted amide and urea derivatives useful as inhibitors of Rho kinase are described, which inhibitors can be useful in the treatment of various disorders such as cardiovascular diseases, cancer, neurological diseases, renal diseases, bronchial asthma, erectile dysfunction and glaucoma.
  [FR] L'invention concerne des dérivés d'amide et d'urée substitués utiles comme inhibiteurs de la Rho kinase, lesquels inhibiteurs peuvent être utiles dans le traitement de divers troubles tels que les troubles cardiovasculaires, le cancer, les troubles neurologiques, les néphropathies, l'asthme, le dysfonctionnement érectile et le glaucome.