1-溴-1-(4-氯-3-(甲基磺酰基)-苯基)-2-丙酮 | 914382-89-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 1-溴-1-(4-氯-3-(甲基磺酰基)-苯基)-2-丙酮
• 英文名称: 1-bromo-1-[4-chloro-3-(methylsulfonyl)phenyl]acetone
• 英文别名: 1-bromo-1-(4-chloro-3-methanesulfonyl-phenyl)-propan-2-one；1-Bromo-1-(4-chloro-3-(methylsulfonyl)phenyl)propan-2-one；1-bromo-1-(4-chloro-3-methylsulfonylphenyl)propan-2-one
• CAS: 914382-89-1
• 化学式: C₁₀H₁₀BrClO₃S
• 分子量: 325.611
• InChiKey: GDGJVTOCEYPSKP-UHFFFAOYSA-N

物化性质

• 沸点：
  456.5±45.0 °C(Predicted)
• 密度：
  1.599±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  59.6
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2914700090

反应信息

• 作为反应物：
  描述：

  1-溴-1-(4-氯-3-(甲基磺酰基)-苯基)-2-丙酮 在 盐酸 作用下， 以 1,4-二氧六环 、 乙醇 、 水 为溶剂， 反应 2.0h， 生成 3-[[5-(4-Chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]propanal
  参考文献：
  名称：

  WO2007/129048

  摘要：

  公开号：
• 作为产物：
  描述：

  1-(4-chloro-3-methanesulfonyl-phenyl)-propan-2-one 在 溴 作用下， 以 1,4-二氧六环 为溶剂， 反应 24.0h， 以17%的产率得到1-溴-1-(4-氯-3-(甲基磺酰基)-苯基)-2-丙酮
  参考文献：
  名称：

  WO2007/129048

  摘要：

  公开号：

文献信息

• THIAZOLE DERIVATIVES AS INHIBITORS OF P13 KINASE
  申请人：Moffat David Charles Festus

  公开号：US20100010057A1

  公开（公告）日：2010-01-14

  Compounds of formula (I) are inhibitors of P13 kinase activity, and useful in treatment of, inter alia, autoimmune, inflammatory and proliferative diseases: wherein: s is 0 or 1; U is hydrogen or halogen; X is —(C═O), an optionally substituted divalent phenylene, pyridinylene, pyrimidinylene, or pyrazinylene radical, or a bond; P is optionally substituted C 1 -C 6 alkyl and Z is —(CH 2 ) Z —X 1 -L 1 -NHCHR 1 R 2 ; or Z is optionally substituted C 1 -C 6 alkyl and P is —(CH 2 ) Z —X 1 -L 1 -NHCHR 1 R 2 ; R 1 is a carboxylic acid group (—COOH), or an ester group which is hydrolysable by one or more intracellular carboxylesterase enzymes to a carboxylic acid group; R 2 is the side chain of a natural or non-natural alpha amino acid; X 1 is (i) a bond; —NR 4 C(═O)NR 5 — or —NR 4 S(═O) 2 —; or except when X is —(C═O)— (ii) —C(═O)—, —S(═O) 2 —, or —S(═O) 2 NR 4 — wherein R 4 and R 5 are independently hydrogen or optionally substituted C 1 -C 6 alkyl; and z and L1 are as defined in the specification.

  化合物式(I)的复合物是P13激酶活性的抑制剂，并可用于治疗自身免疫性、炎症性和增殖性疾病，其中：s为0或1；U为氢或卤素；X为-(C═O)、一个可选取代的二价苯撑基、吡啶撑基、嘧啶撑基或吡嗪撑基基团，或一个键；P为可选取代的C1-C6烷基，Z为-(CH2)Z-X1-L1-NHCHR1R2；或Z为可选取代的C1-C6烷基，P为-(CH2)Z-X1-L1-NHCHR1R2；R1为羧酸基(—COOH)或一个酯基，该酯基可被一个或多个细胞内羧酸酯酶水解为羧酸基；R2为自然或非天然α-氨基酸的侧链；X1为(i)一个键；-NR4C(═O)NR5-或-NR4S(═O)2-；或除非X为-(C═O)- (ii) -C(═O)-、-S(═O)2-或-S(═O)2NR4-，其中R4和R5独立地为氢或可选取代的C1-C6烷基；z和L1如规范中定义。
• METHODS FOR THE IDENTIFICATION OF PI3K INTERACTING MOLECULES AND FOR THE PURIFICATION OF PI3K
  申请人：Bergamini Moore Giovanna

  公开号：US20100055711A1

  公开（公告）日：2010-03-04

  The present invention relates to a method for the identification of a PI3K interacting compound, comprising the steps of a) providing a protein preparation containing PI3K, b) contacting the protein preparation with phenylthiazole ligand 1 immobilized on a solid support under conditions allowing the formation of a phenylthiazole ligand 1-PI3K complex, c) incubating the phenylthiazole ligand 1-PI3K complex with a given compound, and d) determining whether the compound is able to separate PI3K from the immobilized phenylthiazole ligand 1. Furthermore, the present invention relates to a method for the identification of a PI3K interacting compound, comprising the steps of a) providing a protein preparation containing PI3K, b) contacting the protein preparation with phenylthiazole ligand 1 immobilized on a solid support and with a given compound under conditions allowing the formation of a phenylthiazole ligand 1-PI3K complex, and c) detecting the phenylthiazole ligand 1-PI3K complex formed in step b). Furthermore, the present invention relates to a method for the identification of a PI3K interacting compound, comprising the steps of a) providing two aliquots of a protein preparation containing PI3K, b) contacting one aliquot with the phenylthiazole ligand 1 immobilized on a solid support under conditions allowing the formation of a phenylthiazole ligand 1-PI3K complex, c) contacting the other aliquot with the phenylthiazole ligand 1 immobilized on a solid support and with a given compound under conditions allowing the formation of a phenylthiazole ligand 1-PI3K complex, and d) determining the amount of the phenylthiazole ligand 1-PI3K complex formed in steps b) and c). Furthermore, the present invention relates to a method for the identification of a PI3K interacting compound, comprising the steps of a) providing two aliquots comprising each at least one cell containing PI3K, b) incubating one aliquot with a given compound, c) harvesting the cells of each aliquot, d) lysing the cells in order to obtain protein preparations, e) contacting the protein preparations with the phenylthiazole ligand 1 immobilized on a solid support under conditions allowing the formation of a phenylthiazole ligand 1-PI3K complex, and f) determining the amount of the phenylthiazole ligand 1-PI3K complex formed in each aliquot in step e).

  本发明涉及一种用于鉴定PI3K相互作用化合物的方法，包括以下步骤：a）提供含有PI3K的蛋白制备物，b）在固定支持物上接触含有苯并噻唑配体1的蛋白制备物，在条件下允许形成苯并噻唑配体1-PI3K复合物，c）将苯并噻唑配体1-PI3K复合物与给定化合物孵育，d）确定该化合物是否能够将PI3K与固定的苯并噻唑配体1分离。此外，本发明还涉及一种用于鉴定PI3K相互作用化合物的方法，包括以下步骤：a）提供含有PI3K的蛋白制备物，b）在固定支持物上接触含有苯并噻唑配体1的蛋白制备物和给定化合物，在条件下允许形成苯并噻唑配体1-PI3K复合物，c）检测步骤b中形成的苯并噻唑配体1-PI3K复合物。此外，本发明还涉及一种用于鉴定PI3K相互作用化合物的方法，包括以下步骤：a）提供两个含有PI3K的蛋白制备物，b）将一个蛋白制备物与固定在支持物上的苯并噻唑配体1接触，在条件下允许形成苯并噻唑配体1-PI3K复合物，c）将另一个蛋白制备物与固定在支持物上的苯并噻唑配体1和给定化合物接触，在条件下允许形成苯并噻唑配体1-PI3K复合物，d）确定步骤b和c中形成的苯并噻唑配体1-PI3K复合物的数量。此外，本发明还涉及一种用于鉴定PI3K相互作用化合物的方法，包括以下步骤：a）提供至少一个含有PI3K的细胞的两个小分样，b）将一个小分样与给定化合物孵育，c）收集每个小分样的细胞，d）裂解细胞以获得蛋白制备物，e）在固定支持物上接触含有苯并噻唑配体1的蛋白制备物，在条件下允许形成苯并噻唑配体1-PI3K复合物，f）确定步骤e中每个小分样中形成的苯并噻唑配体1-PI3K复合物的数量。
• SELECTIVITY PROFILING OF PI3K INTERACTING MOLECULES AGAINST MULTIPLE TARGETS
  申请人：Cansfield Andrew

  公开号：US20110111972A1

  公开（公告）日：2011-05-12

  The present invention relates to methods wherein a PI3K interacting compound is identified by incubating a PI3K containing protein preparation with phenyl thiazole ligand 1.

  本发明涉及一种方法，其中通过将含有PI3K蛋白质制备物与苯基噻唑配体1孵育来鉴定PI3K相互作用化合物。
• Methods for the identification of PI3K interacting molecules and for the purification of PI3K
  申请人：CellZone AG

  公开号：US08153389B2

  公开（公告）日：2012-04-10

  The present invention relates to methods for the identification of a PI3K interacting compound using phenylthiazole ligand 1.

  本发明涉及使用苯基噻唑配体1鉴定与PI3K相互作用化合物的方法。
• ENZYME AND RECEPTOR MODULATION
  申请人：Chroma Therapeutics Ltd

  公开号：US20150126534A1

  公开（公告）日：2015-05-07

  Covalent conjugation of an alpha amino acid ester to a modulator of the activity of a target intracellular enzyme or receptor, wherein the ester group of the conjugate is hydrolysable by one or more intracellular carboxylesterase enzymes to the corresponding acid, leads to accumulation of the carboxylic acid hydrolysis product in the cell and enables improved or more prolonged enzyme or receptor modulation relative to the unconjugated modulator.

  将α-氨基酸酯共价连接到靶向细胞内酶或受体活性调节剂上，其中共轭物的酯基可被一个或多个细胞内羧酸酯酶水解为相应的酸，导致羧酸水解产物在细胞内积累，并相对于未共轭的调节剂实现改善或更长时间的酶或受体调节。