beta-甲基-4-硝基氢化肉桂酸甲酯 | 24254-61-3

• 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: beta-甲基-4-硝基氢化肉桂酸甲酯
• 英文名称: 3-p-Nitrophenylmethylbutyrat
• 英文别名: β--buttersaeure-methylester；methyl 3-(4-nitrophenyl)butyrate；Methyl 3-(4-nitrophenyl)butanoate
• CAS: 24254-61-3
• 化学式: C₁₁H₁₃NO₄
• 分子量: 223.229
• InChiKey: LGXBWSXGLXOQDJ-UHFFFAOYSA-N

物化性质

• 沸点：
  322.7±25.0 °C(Predicted)
• 密度：
  1.188±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  72.1
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2916399090

反应信息

• 作为反应物：
  描述：

  beta-甲基-4-硝基氢化肉桂酸甲酯 在 palladium on activated charcoal lithium hydroxide 、 氢气 、 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 18.0h， 生成 3-(4-{2-[4-(3-o-Tolyl-ureido)-phenyl]-acetylamino}-phenyl)-butyric acid
  参考文献：
  名称：

  Identification of Potent and Novel α4β1 Antagonists Using in Silico Screening

  摘要：

  The antigen alpha4beta1 (very late antigen-4, VLA-4) plays an important role in the migration of white blood cells to sites of inflammation. It has been implicated in the pathology of a variety of diseases including asthma, multiple sclerosis, and rheumatoid arthritis. We describe a series of potent inhibitors of alpha4beta1 that were discovered using computational screening for replacements of the peptide region of an existing tetrapeptide-based alpha4beta1 inhibitor (1; 4-[N'-(2-methylphenyl)-ureido]phenylacetyl-Leu-Asp-Val) derived from fibronectin. The search query was constructed using a model of 1 that was based upon the X-ray conformation of the related integrin-binding region of vascular cell adhesion molecule-1 (VCAM-1). The 3D search query consisted of the N-terminal cap and the carboxyl side chain of 1 because, upon the basis of existing structure-activity data on this series, these were known to be critical for high-affinity binding to alpha4beta1. The computational screen identified 12 reagents from a virtual library of 8624 molecules as satisfying the model and our synthetic filters. All of the synthesized compounds tested inhibit alpha4beta1 association with VCAM-1, with the most potent compound having an IC50 of 1 nM, comparable to the starting compound. Using CATALYST, a 3D QSAR was generated that rationalizes the variation in activities of these alpha4beta1 antagonists. The most potent compound was evaluated in a sheep model of asthma, and a 30 mg nebulized dose was able to inhibit early and late airway responses in allergic sheep following antigen challenge and prevented the development of nonspecific airway hyperresponsiveness to carbachol. Our results demonstrate that it is possible to rapidly identify nonpeptidic replacements of integrin peptide antagonists, This approach should be useful in identification of nonpeptidic alpha4beta1 inhibitors with improved pharmacokinetic properties relative to their peptidic counterparts.

  DOI：

  10.1021/jm020054e

文献信息

• Modified colorants with aliphatic poly-acid groups
  申请人：Palumbo Paul S.

  公开号：US20080083347A1

  公开（公告）日：2008-04-10

  Modified colorants which can be pigments or dyes are described wherein the colorant has attached at least one aliphatic poly-acid group. Ink and inkjet ink compositions, formulations, and systems are further described, as well as methods of generating a printed image.

  本文描述了改性色料，其可以是颜料或染料，并且该色料至少连接了一个脂肪族聚酸基团。此外，还描述了墨水和喷墨墨水组合物、配方和系统，以及生成印刷图像的方法。
• EP0452107A1
  申请人：——

  公开号：EP0452107A1

  公开（公告）日：1991-10-16
• 2-(CYCLIC AMINO)-PYRIMIDONE DERIVATIVES AS TPK1 INHIBITORS
  申请人：Mitsubishi Tanabe Pharma Corporation

  公开号：EP2001863A1

  公开（公告）日：2008-12-17
• US5308848A
  申请人：——

  公开号：US5308848A

  公开（公告）日：1994-05-03
• [EN] 2-(CYCLIC AMINO)-PYRIMIDONE DERIVATIVES AS TPK1 INHIBITORS<br/>[FR] DÉRIVÈS D'AMINOPYRIMIDONE CYCLIQUES 2
  申请人：MITSUBISHI PHARMA CORP

  公开号：WO2007119463A1

  公开（公告）日：2007-10-25

  [EN] A compound represented by the formula (I), an optically active isomer thereof, or a pharmaceutical acceptable salt thereof (I) wherein R² represents a hydrogen or the like; R³ represents methyl group or the like; R²⁰ represents a halogen atom or the like; q represents an integer of 0 to 3; Z represent nitrogen atom, CH, or the like; R⁴ represents hydrogen or the like; R⁵ represents hydrogen or the like; R⁶ represents a substituted alkyloxy and the like; p represents an integer of 0 to 3; X represents bond, CH₂, oxygen atom, NH, or the like; any one or more of R⁵ and R⁶, R⁵ and R⁴, R⁶ and R⁴, X and R⁵, X and R⁴, X and R⁶, and R⁶ and R⁶ may combine to each other to form a ring, which is used for preventive and/or therapeutic treatment of a disease caused by tau protein kinase 1 hyperactivity such as a neurodegenerative diseases (e.g. Alzheimer disease).
  [FR] Un composé représenté par la formule (I), en cela un isomère optiquement actif ou bien un sel pharmaceutiquement acceptable (I) où R² représente un atome hydrogène ou analogue; R³ représente un groupe méthyle ou analogue; R²⁰ représente un atome halogène ou analogue; q représente un nombre entier compris entre 0 et 3; Z représente un atome nitrogène, CH, ou analogue; R⁴ représente un hydrogène ou analogue; R⁵ représente un hydrogène ou analogue; R⁶ représente un alkyloxy substitué et analogue; p représente un nombre entier compris entre 0 et 3; X représente la liaison, CH₂, atome d'oxygène, NH, ou analogue; n'importe lequel ou plus entre R⁵ et R⁶, R⁵ et R⁴, R⁶ et R⁴, X et R⁵, X et R⁴, X et R⁶, et R⁶ et R⁶ peuvent se combiner les uns aux autres pour former un anneau qui est utilisé pour le traitement préventif et/ou thérapeutique d'une maladie causée par une hyperactivité des tau protéine kinase 1, comme les maladies neurodégénératives (par exemple, la maladie d'Alzheimer).

表征谱图