2-(氨基甲基)噁唑-4-羧酸甲酯 | 612512-13-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 2-(氨基甲基)噁唑-4-羧酸甲酯
• 中文别名: 2-(氨基甲基)恶唑-4-甲酸甲酯
• 英文名称: 2-aminomethyl-oxazole-4-carboxylic acid methyl ester
• 英文别名: Methyl 2-(aminomethyl)oxazole-4-carboxylate；methyl 2-(aminomethyl)-1,3-oxazole-4-carboxylate
• CAS: 612512-13-7
• 化学式: C₆H₈N₂O₃
• mdl: MFCD09054974
• 分子量: 156.141
• InChiKey: FSKWRNINWRUSHD-UHFFFAOYSA-N

物化性质

• 沸点：
  237.4±20.0 °C(Predicted)
• 密度：
  1.266±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.6
• 重原子数：
  11
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  78.4
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 海关编码：
  2934999090

反应信息

• 作为反应物：
  描述：

  2-(氨基甲基)噁唑-4-羧酸甲酯 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 1-羟基苯并三唑 、 caesium carbonate 、 N,N'-二环己基碳二亚胺 作用下， 以 1,4-二氧六环 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 生成 2-({4-[({[5-(2,3-difluorophenyl)-1H-indazol-3-yl]carbonyl}amino)methyl]piperidin-1-yl}methyl)-1,3-oxazole-4-carboxylic acid
  参考文献：
  名称：

  Hit Optimization of 5-Substituted-N-(piperidin-4-ylmethyl)-1H-indazole-3-carboxamides: Potent Glycogen Synthase Kinase-3 (GSK-3) Inhibitors with in Vivo Activity in Model of Mood Disorders

  摘要：

  Novel treatments for bipolar disorder with improved efficacy and broader spectrum of activity are urgently needed. Glycogen synthase kinase 3 beta (GSK-3 beta) has been suggested to be a key player in the pathophysiology of bipolar disorder. A series of novel GSK-3 beta inhibitors having the common N-[(1-alkylpiperidin-4-yl)methyl]-1H-indazole-3-carboxamide scaffold were prepared taking advantage of an X-ray cocrystal structure of compound 5 with GSK-3 beta. We probed different substitutions at the indazole 5-position and at the piperidine-nitrogen to obtain potent ATP-competitive GSK-3 beta inhibitors with good cell activity. Among the compounds assessed in the in vivo PK experiments, 14i showed, after i.p. dosing, encouraging plasma PK profile and brain exposure, as well as efficacy in a mouse model of mania. Compound 14i was selected for further in vitro/in vivo pharmacological evaluation, in order to elucidate the use of ATP-competitive GSK-3 beta inhibitors as new tools in the development of new treatments for mood disorders

  DOI：

  10.1021/acs.jmedchem.5b01208
• 作为产物：
  描述：

  2-(benzyloxycarbonylaminomethyl) oxazole-4-carboxylic acid methyl ester 在 钯 作用下， 以 乙酸乙酯 为溶剂， 反应 4.0h， 以to give the title compound as a yellow solid (0.197 g)的产率得到2-(氨基甲基)噁唑-4-羧酸甲酯
  参考文献：
  名称：

  Morpholinyl-urea derivatives for use in the treatment of inflammatory diseases

  摘要：

  化合物的公式(I): 其中: R1代表取代或未取代的杂环芳基; Y代表—(CRnaRnb)n—; Rna和Rnb各自独立地代表氢或C1-6烷基; n是从0到5的整数; R2代表未取代或取代的芳基或未取代或取代的杂环芳基; R3和R4各自独立地代表氢或C1-6烷基; R7代表氢或C1-6烷基; R8代表氢或C1-6烷基; 以及它们的盐和溶剂化物; 是CCR3拮抗剂，因此在治疗中有用。

  公开号：

  US07622464B2

文献信息

• [EN] PYRROLO CARBOXAMIDES AS MODULATORS OF ORPHAN NUCLEAR RECEPTOR RAR-RELATED ORPHAN RECEPTOR-GAMMA (RORϒ, NR1F3) ACTIVITY AND FOR THE TREATMENT OF CHRONIC INFLAMMATORY AND AUTOIMMUNE DISEASES<br/>[FR] PYRROLOCARBOXAMIDES EN TANT QUE MODULATEURS DE L'ACTIVITÉ D'UN RÉCEPTEUR ORPHELIN GAMMA (RORϒ, NR1F3) APPARENTÉ AU RÉCEPTEUR NUCLÉAIRE ORPHELIN RAR ET DESTINÉS AU TRAITEMENT DE MALADIES INFLAMMATOIRES CHRONIQUES ET AUTO-IMMUNES
  申请人：PHENEX PHARMACEUTICALS AG

  公开号：WO2013079223A1

  公开（公告）日：2013-06-06

  The invention provides modulators for the orphan nuclear receptor RORϒ and methods for treating RORϒ mediated diseases by administrating these novel RORϒ modulators to a human or a mammal in need thereof. Specifically, the present invention provides pyrrolo carboxamide compounds of Formula (1) and the enantiomers, diastereomers, N-oxides, tautomers, solvates and pharmaceutically acceptable salts thereof.

  本发明提供了针对孤儿核受体RORϒ的调节剂，以及通过向需要的人或哺乳动物施用这些新型RORϒ调节剂来治疗RORϒ介导的疾病的方法。具体而言，本发明提供了式(1)的吡咯甲酰胺化合物及其对映体、非对映体、N-氧化物、互变异构体、溶剂化物和药用可接受的盐。
• [EN] ANAPLASTIC LYMPHOMA KINASE MODULATORS AND METHODS OF USE<br/>[FR] MODULATEURS DE KINASES DE LYMPHOMES ANAPLASIQUES (ALK) ET METHODES D'UTILISATION
  申请人：EXELIXIS INC

  公开号：WO2005097765A1

  公开（公告）日：2005-10-20

  The present invention relates to compounds of the Formula I, wherein L, X, Y, Z, R1, R2, R3 and R4 are defined herein. The invention also provides methods of using the compounds for inhibition of kinases, more specifically ALK kinases. The invention provides compounds for modulating protein kinase enzymatic activity for modulating cellular activities such as proliferation, differentiation, programmed cell death, migration and chemoinvasion. Compounds of the invention inhibit, regulate and/or modulate kinase receptor signal transduction pathways related to the changes in cellular activities as mentioned above, and the invention includes compositions which contain these compounds, and methods of using them to treat kinase-dependent diseases and conditions; (Formula I).

  本发明涉及公式I的化合物，其中L、X、Y、Z、R1、R2、R3和R4在此被定义。本发明还提供了使用这些化合物抑制激酶，更具体地抑制ALK激酶的方法。本发明提供了用于调节蛋白激酶酶活性以调节细胞活动（如增殖、分化、程序性细胞死亡、迁移和化学入侵）的化合物。本发明的化合物抑制、调节和/或调节与上述细胞活动相关的激酶受体信号转导途径，本发明包括含有这些化合物的组合物和使用它们治疗激酶依赖性疾病和状况的方法；（公式I）。
• Novel compounds
  申请人：Ancliff Ann Rachael

  公开号：US20060063765A1

  公开（公告）日：2006-03-23

  Compounds of formula (I): wherein: R 1 represents substituted or unsubstituted heteroaryl; Y represents —(CR na R nb ) n —; R na and R nb are each independently hydrogen or C 1-6 alkyl; n is an integer from 0 to 5; R 2 represents unsubstituted or substituted aryl or unsubstituted or substituted heteroaryl; R 3 and R 4 each independently represent hydrogen or C 1-6 alkyl; R 7 represents hydrogen or C 1-6 alkyl; R 8 represents hydrogen or C 1-6 alkyl; and salts and solvates thereof; are CCR3 antagonists and are thus indicated to be useful in therapy.

  式（I）的化合物： 其中： R1代表取代或未取代的杂环芳基； Y代表—（CRnaRnb）n—； Rna和Rnb各自独立地代表氢或C1-6烷基； n为0到5的整数； R2代表未取代或取代的芳基或未取代或取代的杂环芳基； R3和R4各自独立地代表氢或C1-6烷基； R7代表氢或C1-6烷基； R8代表氢或C1-6烷基； 它们的盐和溶剂化物是CCR3拮抗剂，因此被认为在治疗中有用。
• SULFONAMIDE COMPOUND OR SALT THEREOF
  申请人：Kubota Hideki

  公开号：US20090312328A1

  公开（公告）日：2009-12-17

  [Object] A compound that can be used as an agent for treating a disease associated with an EP1 receptor, in particular, a lower urinary tract symptom. [Means for Solution] It was confirmed that a sulfonamide compound having an amide structure and characterized by a chemical structure in which a carbon atom in the amide bonds to the N atom in sulfonamide through lower alkylene, or a salt thereof, has a potent EP1 receptor antagonistic activity, accomplishing the present invention. Since the sulfonamide compound of the present invention or a pharmaceutically acceptable salt thereof has a potent EP1 receptor antagonistic activity, it is useful as an agent for treating a disease associated with an EP1 receptor, in particular, a lower urinary tract symptom.

  [物品] 一种化合物，可用作治疗与EP1受体相关的疾病的药剂，特别是下尿路症状的药剂。 [解决方案的手段] 确认了一种磺酰胺化合物，具有酰胺结构，其化学结构中的碳原子通过较低的烷基与磺酰胺中的N原子结合，或其盐，具有强大的EP1受体拮抗活性，从而实现了本发明。由于本发明的磺酰胺化合物或其药学上可接受的盐具有强大的EP1受体拮抗活性，因此它可用作治疗与EP1受体相关的疾病的药剂，特别是下尿路症状的药剂。
• PYRROLO CARBOXAMIDES AS MODULATORS OF ORPHAN NUCLEAR RECEPTOR RAR-RELATED ORPHAN RECEPTOR-GAMMA (RORy, NR1F3) ACTIVITY AND FOR THE TREATMENT OF CHRONIC INFLAMMATORY AND AUTOIMMUNE DISEASES
  申请人：PHENEX PHARMACEUTICALS AG

  公开号：US20140349987A1

  公开（公告）日：2014-11-27

  The invention provides modulators for the orphan nuclear receptor ROR γ and methods for treating ROR γ mediated diseases by administrating these novel ROR γ modulators to a human or a mammal in need thereof. Specifically, the present invention provides pyrrolo carboxamide compounds of Formula (1) and the enantiomers, diastereomers, N-oxides, tautomers, solvates and pharmaceutically acceptable salts thereof.

  该发明提供了用于孤儿核受体RORγ的调节剂，并通过向需要此类治疗的人或哺乳动物中施用这些新型RORγ调节剂的方法来治疗RORγ介导的疾病。具体而言，本发明提供了公式（1）的吡咯羧酰胺化合物及其对映体、二对映异构体、N-氧化物、互变异构体、溶剂化物和药学上可接受的盐。