(3,5-二甲基异恶唑-4-基)甲胺 | 131052-47-6

• 物质功能分类: 医药中间体 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: (3,5-二甲基异恶唑-4-基)甲胺
• 中文别名: 3,5-二甲基-4-氨甲基异恶唑；3,5-二甲基-4-氨甲基异噁唑
• 英文名称: (3,5-dimethylisoxazol-4-yl)methanamine
• 英文别名: (3,5-Dimethylisoxazol-4-yl)methylamine；(3,5-dimethyl-1,2-oxazol-4-yl)methanamine
• CAS: 131052-47-6
• 化学式: C₆H₁₀N₂O
• mdl: MFCD06213033
• 分子量: 126.158
• InChiKey: CXRIJWLNQSZJTG-UHFFFAOYSA-N

物化性质

• 沸点：
  239.9±35.0 °C(Predicted)
• 密度：
  1.069±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  52
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2934999090
• 包装等级：
  III
• 危险类别：
  8
• 危险性防范说明：
  P264,P271,P280,P301+P330+P331,P303+P361+P353,P304+P340,P305+P351+P338,P310,P363,P403+P233,P501
• 危险品运输编号：
  3267
• 危险性描述：
  H314

反应信息

• 作为反应物：
  描述：

  (3,5-二甲基异恶唑-4-基)甲胺 以 甲醇 、 5,5-dimethyl-1,3-cyclohexadiene 为溶剂， 反应 6.0h， 生成 1-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
  参考文献：
  名称：

  Toward Lead-Oriented Synthesis: One-Pot Version of Castagnoli Condensation with Nonactivated Alicyclic Anhydrides

  摘要：

  One-pot variation of Castagnoli condensation, that is, reaction of cyclic anhydrides, amines, and aldehydes, has been developed as a combinatorial approach to 1,2-disubstituted 5-oxopyrrolidine- and 6-oxopiperidine-3-carboxylic acids, as well as their benzo-analogues. Utility of the method to multigram preparation of building blocks and synthetic intermediates was also demonstrated. The final products are obtained in high yields and diastereoselectivity. The method fits well in the concept of lead-oriented synthesis; in particular, it can be used for the design of lead-like Compound libraries, even if the strictest cut-offs are applied to the physicochemical properties of their members.

  DOI：

  10.1021/co4001277
• 作为产物：
  描述：

  4-氯甲基-3,5-二甲基异噁唑 生成 (3,5-二甲基异恶唑-4-基)甲胺
  参考文献：
  名称：

  Quinazoline derivatives possessing anti-tumor activity

  摘要：

  该发明涉及喹唑啉衍生物或其药用盐，具有抗肿瘤活性；以及其制备方法；以及含有它们的药物组合物。 该发明提供了一种喹唑啉的结构式：其中R.sup.1是氢或氨基，或每个最多6个碳原子的烷基或烷氧基；或R.sup.1是取代的每个最多3个碳原子的烷基或烷氧基；R.sup.2是氢，烷基，烯基，炔基，羟基烷基，卤代烷基或氰基烷基，每个最多6个碳原子；Ar是苯基或杂环烯；L是下式的基团：--CO.NH--，--NH.CO--，--CO.NR.sup.3--，--NR.sup.3.CO--，--CH.dbd.CH--，--CH.sub.2O--，--OCH.sub.2--，--CH.sub.2S--，--SCH.sub.2--，--CO.CH.sub.2--，--CH.sub.2.CO--或--CO.O--，其中R.sup.3是最多6个碳原子的烷基；Y是芳基或杂芳基或其氢化衍生物：或Y是下式的基团：--A--Y.sup.1，其中A是烷基，环烷基，烯基或炔基，每个最多6个碳原子，Y.sup.1是芳基或杂芳基或其氢化衍生物；或其药用盐。

  公开号：

  US05089499A1

文献信息

• [EN] PROTEIN TYROSINE PHOSPHATASE INHIBITORS AND METHODS OF USE THEREOF<br/>[FR] INHIBITEURS DE PROTÉINE TYROSINE PHOSPHATASE ET LEURS PROCÉDÉS D'UTILISATION
  申请人：CALICO LIFE SCIENCES LLC

  公开号：WO2020186199A1

  公开（公告）日：2020-09-17

  Provided herein are compounds, compositions, and methods useful for inhibiting protein tyrosine phosphatase, e.g., protein tyrosine phosphatase non-receptor type 2 (PTPN2) and/or protein tyrosine phosphatase non-receptor type 1 (PTPN1), and for treating related diseases, disorders and conditions favorably responsive to PTPN 1 or PTPN2 inhibitor treatment, e.g., a cancer or a metabolic disease.

  本文提供了用于抑制蛋白酪氨酸磷酸酶的化合物、组合物和方法，例如蛋白酪氨酸磷酸酶非受体型2（PTPN2）和/或蛋白酪氨酸磷酸酶非受体型1（PTPN1），以及用于治疗对PTPN1或PTPN2抑制剂治疗有良好反应的相关疾病、紊乱和状况的方法，例如癌症或代谢性疾病。
• [EN] 2,4-DIOXO-QUINAZOLINE-6-SULFONAMIDE DERIVATIVES AS INHIBITORS OF PARG<br/>[FR] DÉRIVÉS DE 2,4-DIOXO-QUINAZOLINE-6-SULFONAMIDE EN TANT QU'INHIBITEURS DE LA PARG
  申请人：CANCER REC TECH LTD

  公开号：WO2016092326A1

  公开（公告）日：2016-06-16

  The present invention relates to compounds of formula I that function as inhibitors of PARG (Poly ADP-ribose glycohydrolase) enzyme activity wherein R1a, R1b, R1c, R1d, R1e, W, X1, X2, X3, X4, X5, X6, X7, c are each as defined herein. The present invention also relates to processes for the preparation of these compounds, to pharmaceutical compositions comprising them, and to their use in the treatment of proliferative disorders, such as cancer, as well as other diseases or conditions in which PARG activity is implicated.

  本发明涉及作为PARG（Poly ADP-ribose glycohydrolase）酶活性抑制剂的I式化合物，其中R1a、R1b、R1c、R1d、R1e、W、X1、X2、X3、X4、X5、X6、X7、c如本文所定义。本发明还涉及制备这些化合物的方法，包括含有它们的药物组合物，以及它们在治疗增殖性疾病（如癌症）以及其他涉及PARG活性的疾病或症状中的用途。
• [EN] SPIROHYDANTOIN COMPOUNDS AND THEIR USE AS SELECTIVE ANDROGEN RECEPTOR MODULATORS<br/>[FR] COMPOSÉS DE SPIROHYDANTOÏNE ET LEUR UTILISATION COMME MODULATEURS SÉLECTIFS DES RÉCEPTEURS DES ANDROGÈNES
  申请人：NOVARTIS AG

  公开号：WO2013128421A1

  公开（公告）日：2013-09-06

  The present invention relates to a compound of formula (1-1 ) in free form or in pharmaceutically acceptable salt form in which the substituents are as defined in the specification; to its preparation, to its use as a medicament and to medicaments comprising it. The present invention further provides a combination of pharmacologically active agents and a pharmaceutical composition.

  本发明涉及一种化合物，其化学式为(1-1)，其以自由形式或药用可接受盐形式存在，其中取代基如规范中所定义；涉及其制备，其用作药物以及包含它的药物。本发明还提供了一种药理活性剂的组合和药物组成。
• SUBSTITUTED PIPERAZINES AND PIPERIDINES AS MODULATORS OF THE NEUROPEPTIDE Y2 RECEPTOR
  申请人：Bonaventure Pascal

  公开号：US20070100141A1

  公开（公告）日：2007-05-03

  The invention provides novel non-peptidic NPY Y2 receptor inhibitors useful in treating or preventing: anxiolytic disorders or depression; injured mammalian nerve tissue; conditions responsive to treatment through administration of a neurotrophic factor; neurological disorders; bone loss; substance related disorders; sleep/wake disorders; cardiovascular disease; obesity; or an obesity-related disorder. Compounds of the invention are also useful in modulating endocrine functions, particularly endocrine functions controlled by the pituitary and hypothalamic glands, and are therefore useful in the treatment or prevention of inovulation and infertility.

  这项发明提供了新型的非肽类NPY Y2受体抑制剂，可用于治疗或预防：抗焦虑障碍或抑郁症；受损的哺乳动物神经组织；通过给予神经营养因子进行治疗的疾病；神经系统疾病；骨质流失；与物质相关的障碍；睡眠/清醒障碍；心血管疾病；肥胖症；或与肥胖相关的疾病。该发明的化合物还可用于调节内分泌功能，特别是垂体和下丘脑腺控制的内分泌功能，并因此可用于治疗或预防排卵障碍和不孕症。
• Guiding farnesyltransferase inhibitors from an ECLiPS® library to the catalytic zinc
  作者：Chia-Yu Huang、Tara M. Stauffer、Corey L. Strickland、John C. Reader、He Huang、Ge Li、Alan B. Cooper、Ronald J. Doll、Ashit K. Ganguly、John J. Baldwin、Laura L. Rokosz

  DOI：10.1016/j.bmcl.2005.10.070

  日期：2006.2

  Farnesyltransferase inhibitors identified from an ECLiPS library were optimized using solution-phase synthesis. X-ray crystallography of inhibited complexes was used to identify substructures that coordinate to the active site zinc. The X-ray structures were ultimately used to guide the design of second-generation analogs with FTase IC(50)s of less than 1.0 nM.

  从ECLiPS库中鉴定出的法呢基转移酶抑制剂使用溶液相合成法进行了优化。抑制的复合物的X射线晶体学用于鉴定与活性位点锌配位的亚结构。X射线结构最终被用于指导FTase IC（50）小于1.0 nM的第二代类似物的设计。