3-<4-Chlor-phenylmercapto>-propionsaeure-chlorid | 67141-35-9

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 3-<4-Chlor-phenylmercapto>-propionsaeure-chlorid
• 英文别名: 3-(4-Chlorophenyl)sulfanylpropanoyl chloride；3-(4-chlorophenyl)sulfanylpropanoyl chloride
• CAS: 67141-35-9
• 化学式: C₉H₈Cl₂OS
• 分子量: 235.134
• InChiKey: SEOZBIRKHDPZMI-UHFFFAOYSA-N

物化性质

• 沸点：
  323.8±27.0 °C(Predicted)
• 密度：
  1.35±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  13
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  42.4
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-<4-Chlor-phenylmercapto>-propionsaeure-chlorid 在 三氯化铝 作用下， 以 二硫化碳 为溶剂， 反应 3.0h， 以85%的产率得到6-氯硫代苯并二氢吡喃-4-酮
  参考文献：
  名称：

  Abdel-Wahab, Aboel-Magd A.; El-Khawaga, Ahmed M.; El-Zohry, Maher F., Phosphorus and Sulfur and the Related Elements, 1984, vol. 19, p. 31 - 44

  摘要：

  DOI：
• 作为产物：
  描述：

  3-[(4-氯苯基)磺酰基]丙酸 在 氯化亚砜 作用下， 生成 3-<4-Chlor-phenylmercapto>-propionsaeure-chlorid
  参考文献：
  名称：

  PONCI; BARUFFINI; BORGNA, Farmaco, Edizione Scientifica, 1964, vol. 19, p. 356 - 376

  摘要：

  DOI：

文献信息

• Pagani; Baruffini; Borgna, Farmaco, Edizione Scientifica, 1978, vol. 33, # 5, p. 332 - 349
  作者：Pagani、Baruffini、Borgna、Caccialanza

  DOI：——

  日期：——
• INHIBITORS OF RNA-GUIDED NUCLEASES AND USES THEREOF
  申请人：The Brigham and Women's Hospital, Inc.

  公开号：US20240115557A1

  公开（公告）日：2024-04-11

  The need to control the activity and fidelity of CRISPR-associated nucleases has resulted in the demand for inhibitory anti-CRISPR molecules. Current small-molecule inhibitor discovery platforms are not generalizable to multiple nuclease classes, only target the initial step in the catalytic activity, and require high concentration of nuclease, resulting in inhibitors with suboptimal attributes, including poor potency. Herein, Applicants report a high-throughput discovery pipeline consisting of a FRET-based assay that is generalizable to contemporary and emerging nucleases, operates at low nuclease concentration, and targets all catalytic steps. Applicants applied this pipeline to identify BRD7586, a cell-permeable small-molecule inhibitor of SpCas9, that is 2-fold more potent than current inhibitors. Furthermore, unlike the reported inhibitors, BRD7586 enhanced SpCas9 specificity and its activity was independent of the genomic loci, DNA repair pathway, or mode of nuclease delivery. Overall, these studies describe a general pipeline to identify inhibitors of contemporary and emerging CRISPR-associated nucleases. Described herein are compositions and methods for inhibiting the activity of RNA-guided endonucleases, and methods for identifying such compositions.