(3S)-3-[({[1-(2-chlorobenzyl)-4-hydroxy-5-methyl-2-oxo-1,2-dihydropyridin-3-yl]amino}carbonyl)amino]-3-(4-methylphenyl)propanoic acid | 422268-99-3

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 苯丙酸
• 英文名称: (3S)-3-[({[1-(2-chlorobenzyl)-4-hydroxy-5-methyl-2-oxo-1,2-dihydropyridin-3-yl]amino}carbonyl)amino]-3-(4-methylphenyl)propanoic acid
• 英文别名: (3S)-3-(((1-(2-Chlorobenzyl)-4-hydroxy-5-methyl-2-oxo-1,2-dihydropyridin-3yl)amino)carbonyl)amino-3-(4-methylphenyl)propanoic acid；(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxopyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
• CAS: 422268-99-3
• 化学式: C₂₄H₂₄ClN₃O₅
• 分子量: 469.925
• InChiKey: JRGSXHUFFDTFCN-IBGZPJMESA-N

物化性质

• 沸点：
  656.6±55.0 °C(Predicted)
• 密度：
  1.41±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  33
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  119
• 氢给体数：
  4
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  ethyl (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxopyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoate 在 sodium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 水 为溶剂， 反应 0.33h， 以100%的产率得到(3S)-3-[({[1-(2-chlorobenzyl)-4-hydroxy-5-methyl-2-oxo-1,2-dihydropyridin-3-yl]amino}carbonyl)amino]-3-(4-methylphenyl)propanoic acid
  参考文献：
  名称：

  Carboxylic acid derivatives that inhibit the binding of integrins to their receptors

  摘要：

  一种用于抑制α4β1整合素与其受体结合的方法，例如VCAM-1（血管细胞粘附分子-1）和纤维连接蛋白；抑制这种结合的化合物；包含这些化合物的药用活性组合物；以及使用这些化合物来控制或预防涉及α4β1的疾病状态的配方。

  公开号：

  US20040063955A1

文献信息

• JP2003119181A
  申请人：——

  公开号：JP2003119181A

  公开（公告）日：2003-04-23
• Combination products with carboxylic acid derivatives that inhibit the binding of integrins to their receptors and other therapeutic compounds
  申请人：Vanderslice Peter

  公开号：US20070060608A1

  公开（公告）日：2007-03-15

  A composition, method and kit comprising a compound for the inhibition of the binding of α 4 β 1 integrin to its receptors, for example VCAM-1 (vascular cell adhesion molecule-1) and fibronectin and other therapeutic compounds for the control or prevention of diseases states in which α 4 β 1 is involved.
• TREATMENT OF INFLAMMATORY DISEASE USING INGESTIBLE DEVICE TO RELEASE IMMUNE MODULATOR
  申请人：Progenity, Inc.

  公开号：US20200323772A1

  公开（公告）日：2020-10-15

  This disclosure features methods and compositions for treating inflammatory disorders or conditions that arise in a tissue originating from the endoderm using an immune modulator.
• Imaging Agents and Methods of Use
  申请人：Texas Heart Institute

  公开号：US20210393811A1

  公开（公告）日：2021-12-23

  A composition comprises a conjugate of the formula targeting component-linker-imaging component. In an embodiment, the targeting component is a VLA-4 antagonist. In an embodiment, the targeting component is a LFA-1 antagonist. In an embodiment, the linker includes chain of 2 to 20 atoms containing any combination of —CH 2 —, —CH═CH—, —C(O)—, —NH—, —S—, —S(O)—, —O—, —C(O)O— or —S(O) 2 —; or a polyethylene glycol chain, wherein said chain of 2-20 atoms or polyethylene glycol chain are attached to the targeting and imaging components through ether, amide, sulfonamide, urea, thiourea, or triazole functional groups. In an embodiment, the imaging component is a metal chelator complexed with a metal ion or isotope thereof.
• US6972296B2
  申请人：——

  公开号：US6972296B2

  公开（公告）日：2005-12-06