carbamoylacetamidine | 29604-68-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: carbamoylacetamidine
• 英文别名: 3-amino-3-imino-propionamide；3-amino-3-iminopropanamide；amidinoacetamide；malonic acid diamide-imide；Malonsaeure-diamid-imid；malonamidine
• CAS: 29604-68-0
• 化学式: C₃H₇N₃O
• mdl: MFCD08694527
• 分子量: 101.108
• InChiKey: RGXJMLZFKIUGNH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.7
• 重原子数：
  7
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  93
• 氢给体数：
  3
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  carbamoylacetamidine 在 溴 作用下， 生成 2-Amidino-2-brom-acetamid
  参考文献：
  名称：

  Monobromination of Cyanoacetamides and Amidinoacetamide with Molecular Bromine

  摘要：

  DOI：

  10.1248/cpb.22.965
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 乙醇 、 氨 作用下， 生成 carbamoylacetamidine
  参考文献：
  名称：

  Pinner, Chemische Berichte, 1895, vol. 28, p. 476

  摘要：

  DOI：

文献信息

• CHEMICAL COMPOUNDS
  申请人：Antabio SAS

  公开号：EP3431474A1

  公开（公告）日：2019-01-23

  The invention relates to a compound which is a thiazole derivative of Formula (I), or a pharmaceutically acceptable salt thereof, wherein R1, R2, R3, R4, R5, R6, R7, Ⓐ, Z, L, X, m, n and p are as defined herein. The compounds are useful in the treatment and prevention of bacterial infection.

  这项发明涉及一种化合物，该化合物是式（I）的噻唑衍生物，或其药用可接受的盐， 其中R1、R2、R3、R4、R5、R6、R7、Ⓐ、Z、L、X、m、n和p的定义如本文所述。这些化合物在治疗和预防细菌感染方面是有用的。
• Pyrrole derivatives and medicinal composition
  申请人：——

  公开号：US05998459A1

  公开（公告）日：1999-12-07

  The invention relates to a pharmaceutical composition comprising a pyrrole derivative of the following formula [1] or a pharmaceutically acceptable salt thereof, or a solvate of either of them, as an active ingredient. ##STR1## (wherein R.sup.1 represents hydrogen or alkoxycar91 bonylamino, R.sup.2 represents alkyl, aryl which may be substituted, aromatic heterocyclyl which may be substituted, unsubstituted amino, monoalkylamino, dialkylamino, or cyclic amino which may be substituted; R.sup.3 represents cyano or carbamoyl; R.sup.4 represents hydrogen or alkyl; E represents alkylene; q is equal to 0 or 1, A represents methyl, aryl which may be substituted, or aromatic heterocyclyl which may be substituted). The pharmaceutical composition of the invention is effective for the treatment of pollakiuria or urinary incontinence.

  该发明涉及一种药物组合物，其包括以下式[1]的吡咯衍生物或其药学上可接受的盐，或者它们中的任何一个的溶剂化合物，作为活性成分。##STR1##（其中R.sup.1代表氢或烷氧羰基氨基，R.sup.2代表烷基，芳基（可能被取代），芳香杂环基（可能被取代），未取代的氨基，单烷基氨基，二烷基氨基，或者可能被取代的环氨基；R.sup.3代表氰基或者氨基甲酰基；R.sup.4代表氢或者烷基；E代表烷基；q等于0或1，A代表甲基，芳基（可能被取代），或者芳香杂环基（可能被取代）。该发明的药物组合物对于治疗尿频或尿失禁有效。
• IMIDAZO PYRIDINE DERIVATIVES
  申请人：Taracido Ivan Cornella

  公开号：US20090291942A1

  公开（公告）日：2009-11-26

  The invention relates to novel imidazopyridine derivatives and to their use in the treatment of diseases and disorders which may e.g. involve angiogenesis and/or pain, including autoimmune and inflammatory diseases.

  这项发明涉及新型咪唑吡啶衍生物及其在治疗可能涉及血管生成和/或疼痛的疾病和紊乱中的应用，包括自身免疫和炎症性疾病。
• <scp>Structure‐based</scp> design, optimization of lead, synthesis, and biological evaluation of compounds active against <i>Trypanosoma cruzi</i>
  作者：Gleybson Correia de Almeida、Gerliny Bezerra de Oliveira、Zenaide da Silva Monte、Érick Caique Santos Costa、Emerson Peter da Silva Falcão、Luciana Scotti、Marcus Tullius Scotti、Ricardo Oliveira Silva、Valéria Rêgo Alves Pereira、Elis Dionisio da Silva、Policarpo Ademar Sales Junior、Marton Kaique de Andrade Cavalcante、Sebastião José de Melo

  DOI：10.1111/cbdd.14294

  日期：2023.10

  Chagas' disease affects approximately eight million people throughout the world, especially the poorest individuals. The protozoan that causes this disease–Trypanosoma cruzi–has the enzyme cruzipain, which is the main therapeutic target. As no available medications have satisfactory effectiveness and safety, it is of fundamental importance to design and synthesize novel analogues that are more active and selective. In the present study, molecular docking and the in silico prediction of ADMET properties were used as strategies to optimize the trypanocidal activity of the pyrimidine compound ZN3F based on interactions with the target site in cruzipain. From the computational results, eight 4‐amino‐5‐carbonitrile‐pyrimidine analogues were proposed, synthesized (5a‐f and 7g‐h) and, tested in vitro on the trypomastigote form of the Tulahuen strain of T. cruzi. The in silico study showed that the designed analogues bond favorably to important amino acid residues of the active site in cruzipain. An in vitro evaluation of cytotoxicity was performed on L929 mammal cell lines. All derivatives inhibited the Tulahuen strain of T. cruzi and also exhibited lower toxicity to L929 cells. The 5e product, in particular, proved to be a potent, selective (IC₅₀ = 2.79 ± 0.00 μM, selectivity index = 31.3) inhibitor of T. cruzi. The present results indicated the effectiveness of drugs based on the structure of the receptor, revealing the potential trypanocidal of pyrimidines. This study also provides information on molecular aspects for the inhibition of cruzipain.

  摘要 南美锥虫病影响着全世界约 800 万人，尤其是最贫穷的人。导致这种疾病的原生动物--克鲁兹锥虫--含有克鲁兹蛋白酶，而这种酶是主要的治疗靶标。由于现有药物的有效性和安全性都不尽如人意，因此设计和合成更具活性和选择性的新型类似物至关重要。本研究根据嘧啶化合物 ZN3F 与 Cruzipain 靶位点的相互作用，采用分子对接和 ADMET 特性的硅学预测作为优化嘧啶化合物 ZN3F 杀胰活性的策略。根据计算结果，提出并合成了 8 种 4-氨基-5-甲腈嘧啶类似物（5a-f 和 7g-h），并对 Tulahuen 株 T. cruzi 的胰母细胞形态进行了体外测试。硅学研究表明，所设计的类似物与克鲁兹蛋白酶活性位点的重要氨基酸残基结合良好。对 L929 哺乳动物细胞系进行了体外细胞毒性评估。所有衍生物都能抑制 Tulahuen 株 T. cruzi，对 L929 细胞的毒性也较低。尤其是 5e 产品，被证明是一种强效、选择性（IC50 = 2.79 ± 0.00 μM，选择性指数 = 31.3）的 T. cruzi 抑制剂。本研究结果表明了基于受体结构的药物的有效性，揭示了嘧啶类药物的潜在杀胰作用。本研究还提供了抑制克鲁斯蛋白酶的分子方面的信息。
• Identification and optimisation of a novel series of pyrimidine based cyclooxygenase-2 (COX-2) inhibitors. Utilisation of a biotransformation approach
  作者：Paul J. Beswick、Andrew P. Blackaby、Chas Bountra、Terry Brown、Kerry Browning、Ian B. Campbell、John Corfield、Robert J. Gleave、Steve B. Guntrip、Richard M. Hall、Sean Hindley、Paul F. Lambeth、Fiona Lucas、Neil Mathews、Alan Naylor、Hazel Player、Helen S. Price、Phillip J. Sidebottom、Nicholas L. Taylor、Graham Webb、Joanne Wiseman

  DOI：10.1016/j.bmcl.2009.02.089

  日期：2009.8

  Many years of work have been invested in the identification of potent and selective COX-2 inhibitors for the treatment of chronic inflammatory pain. One issue faced by workers is the balance between the lipophilicity required for potent enzyme inhibition and the physical properties necessary for drug absorption and distribution in vivo. Frequently approaches to reduce lipophilicity through introduction of polar functionality is hampered by highly challenging chemistry to prepare key molecules. We have complemented traditional synthetic chemistry with a biotransformations approach which effciently provided access to an array of key target molecules. (C) 2009 Elsevier Ltd. All rights reserved.