N-(3-chloro-4-cyanophenyl)acetamide | 22304-33-2

• 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: N-(3-chloro-4-cyanophenyl)acetamide
• CAS: 22304-33-2
• 化学式: C₉H₇ClN₂O
• mdl: MFCD01601805
• 分子量: 194.62
• InChiKey: FTXJCLDIIINVFE-UHFFFAOYSA-N

物化性质

• 沸点：
  422.0±35.0 °C(Predicted)
• 密度：
  1.30±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.111
• 拓扑面积：
  52.9
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2926909090

反应信息

• 作为反应物：
  描述：

  N-(3-chloro-4-cyanophenyl)acetamide 在 盐酸 、 碳酸氢钠 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 、 N,N-二异丙基乙胺 作用下， 以 乙醇 、 二氯甲烷 、 甲苯 为溶剂， 反应 12.0h， 生成 4-[(7R,7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chlorobenzonitrile
  参考文献：
  名称：

  Tandem optimization of target activity and elimination of mutagenic potential in a potent series of N-aryl bicyclic hydantoin-based selective androgen receptor modulators

  摘要：

  Pharmacokinctic studies in cynomolgus monkeys with a novel prototype selective androgen receptor modulator revealed trace amounts of an aniline fragment released through hydrolytic metabolism. This aniline fragment was determined to be mutagenic in an Ames assay. subsequent concurrent optimization for target activity and avoidance of mutagenicity led to the identification of a pharmacologically superior clinical candidate without mutagenic potential. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.01.076
• 作为产物：
  描述：

  3-氯苯胺 在 bis(dibenzylideneacetone)-palladium⁽⁰⁾ sodium hydroxide 、 溴 、 溶剂黄146 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 N-(3-chloro-4-cyanophenyl)acetamide
  参考文献：
  名称：

  Tandem optimization of target activity and elimination of mutagenic potential in a potent series of N-aryl bicyclic hydantoin-based selective androgen receptor modulators

  摘要：

  Pharmacokinctic studies in cynomolgus monkeys with a novel prototype selective androgen receptor modulator revealed trace amounts of an aniline fragment released through hydrolytic metabolism. This aniline fragment was determined to be mutagenic in an Ames assay. subsequent concurrent optimization for target activity and avoidance of mutagenicity led to the identification of a pharmacologically superior clinical candidate without mutagenic potential. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.01.076

文献信息

• COMPOUND FOR TREATING BREAST CANCER AND PROGESTIN-DEPENDENT CONDITIONS
  申请人：University of Tennessee Research Foundation

  公开号：EP3147278A1

  公开（公告）日：2017-03-29

  This invention provides a pharmaceutical composition comprising a compound of formula S-(I): or its isomer, pharmaceutically acceptable salt, pharmaceutical product, crystal, N-oxide, hydrate or any combination thereof, for use in treating or preventing breast cancer in a subject.

  本发明提供了一种包含式 S-(I)化合物的药物组合物： 或其异构体、药学上可接受的盐、药剂制品、晶体、N-氧化物、水合物或其任意组合，用于治疗或预防受试者的乳腺癌。
• [EN] SUBSTITUTED 4,5,6,7-TETRAHYDROPYRAZOLO[1,5-A]PYRAZINE DERIVATIVES AS CASEIN KINASE 1 D/E INHIBITORS<br/>[FR] DÉRIVÉS DE 4,5,6,7-TÉTRAHYDROPYRAZOLO[1,5-A]PYRAZINE SUBSTITUÉS EN TANT QU'INHIBITEURS DE CASÉINE KINASE 1 D/E
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2015073767A1

  公开（公告）日：2015-05-21

  The invention provides compounds of Formula (I): [INSERT CHEMICAL STRUCTURE HERE] and pharmaceutically acceptable salts thereof. The compounds of Formula (I) inhibit protein kinase activity thereby making them useful as anticancer agents.
• Tandem optimization of target activity and elimination of mutagenic potential in a potent series of N-aryl bicyclic hydantoin-based selective androgen receptor modulators
  作者：Lawrence G. Hamann、Mark C. Manfredi、Chongqing Sun、Stanley R. Krystek、Yanting Huang、Yingzhi Bi、David J. Augeri、Tammy Wang、Yan Zou、David. A. Betebenner、Aberra Fura、Ramakrishna Seethala、Rajasree Golla、Joyce E. Kuhns、John A. Lupisella、Celia J. Darienzo、Laura L. Custer、Jennifer L. Price、James M. Johnson、Scott A. Biller、Robert Zahler、Jacek Ostrowski

  DOI：10.1016/j.bmcl.2007.01.076

  日期：2007.4

  Pharmacokinctic studies in cynomolgus monkeys with a novel prototype selective androgen receptor modulator revealed trace amounts of an aniline fragment released through hydrolytic metabolism. This aniline fragment was determined to be mutagenic in an Ames assay. subsequent concurrent optimization for target activity and avoidance of mutagenicity led to the identification of a pharmacologically superior clinical candidate without mutagenic potential. (c) 2007 Elsevier Ltd. All rights reserved.