3-Chloromethyl-5-(4-fluorophenyl)-4,5-dihydroisoxazole | 1622982-23-3

• 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-Chloromethyl-5-(4-fluorophenyl)-4,5-dihydroisoxazole
• 英文别名: 3-(chloromethyl)-5-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole
• CAS: 1622982-23-3
• 化学式: C₁₀H₉ClFNO
• 分子量: 213.639
• InChiKey: OPZGBDWTFRMQOT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  21.6
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-磺酰基烟腈 、 3-Chloromethyl-5-(4-fluorophenyl)-4,5-dihydroisoxazole 以 N,N-二甲基甲酰胺 为溶剂， 生成
  参考文献：
  名称：

  Thieno[2,3-b]pyridines as negative allosteric modulators of metabotropic GluR5 receptors: Hit-to-lead optimization

  摘要：

  An HTS campaign of our corporate compound library resulted in thieno[2,3-b]pyridines derivative hits with mGluR5 negative allosteric modulator effects. During the hit-to-lead development our objective was to improve affinity, and to keep the ligand efficiency values at an acceptable level. After different modifications of the linker resulted in a 2-sulfonyl-thieno[2,3-b]pyridines derivative, which fulfilled the lead criteria.

  DOI：

  10.1016/j.bmcl.2014.06.057

文献信息

• Isoxazole derivatives
  申请人：Yoshitomi Pharmaceutical Industries Ltd.

  公开号：US04397853A1

  公开（公告）日：1983-08-09

  Isoxazole derivatives represented by the formula ##STR1## wherein Ar, R.sup.1, R.sup.2 and Am are as defined in the specification, or salts thereof. These compounds are useful as drugs such as psychotropic agent, antiemetic agent, etc.

  该式中，Ar、R.sup.1、R.sup.2和Am的定义如规范中所述，或其盐，代表异噁唑衍生物。这些化合物可用作药物，如精神药物、止吐药等。
• ISOXAZOLE DERIVATIVES
  申请人：Yoshitomi Pharmaceutical Industries, Ltd.

  公开号：EP0040639A1

  公开（公告）日：1981-12-02

  Isoxazole derivatives represented by the following general formula: [wherein Ar represents a phenyl or pyridyl group optionally substituted by halogen or lower alkoxy, R1 represents a hydrogen atom, a lower alkyl group oi a group of Ar, R2 represents a hydrogen atom or, when R1 and R2 are taken together, they form a carbon-to-carbon bond, and Am represents an amine residue selected from the following: wherein R3 represents a hydrogen atom or a lower alkyl- group, X1 and X2 each represent a hydrogen atom, a halogen atom or a trifluoromethyl group, and Y represents 0 or S] and the salts thereof. These are useful as psychotropic drugs and antimetics.

  由以下通式代表的异噁唑衍生物： [其中 Ar 代表任选被卤素或低级烷氧基取代的苯基或吡啶基，R1 代表氢原子、低级烷基或 Ar 的基团，R2 代表氢原子或当 R1 和 R2 结合在一起时，它们形成碳-碳键，Am 代表选自以下的胺残基： 其中 R3 代表氢原子或低级烷基，X1 和 X2 各自代表氢原子、卤素原子或三氟甲基，Y 代表 0 或 S]及其盐类。这些药物可用作精神药物和抗抑郁剂。
• US4397853A
  申请人：——

  公开号：US4397853A

  公开（公告）日：1983-08-09
• Thieno[2,3-b]pyridines as negative allosteric modulators of metabotropic GluR5 receptors: Hit-to-lead optimization
  作者：Katalin Nógrádi、Gábor Wágner、György Domány、Amrita Bobok、Ildikó Magdó、Béla Kiss、Sándor Kolok、Katalin Fónagy、István Gyertyán、Viktor Háda、János Kóti、Krisztina Gál、Sándor Farkas、György M. Keserű、István Greiner、Zsolt Szombathelyi

  DOI：10.1016/j.bmcl.2014.06.057

  日期：2014.8

  An HTS campaign of our corporate compound library resulted in thieno[2,3-b]pyridines derivative hits with mGluR5 negative allosteric modulator effects. During the hit-to-lead development our objective was to improve affinity, and to keep the ligand efficiency values at an acceptable level. After different modifications of the linker resulted in a 2-sulfonyl-thieno[2,3-b]pyridines derivative, which fulfilled the lead criteria.