3-ethylisoxazole-5-carbaldehyde | 72591-56-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-ethylisoxazole-5-carbaldehyde
• 英文别名: 3-Ethyl-1,2-oxazole-5-carbaldehyde
• CAS: 72591-56-1
• 化学式: C₆H₇NO₂
• mdl: MFCD13188566
• 分子量: 125.127
• InChiKey: AEPZJXAUBJAZMK-UHFFFAOYSA-N

物化性质

• 沸点：
  235.0±28.0 °C(Predicted)
• 密度：
  1.138±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  9
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  43.1
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-ethylisoxazole-5-carbaldehyde 在 三乙基硅烷 、 异丙基溴化镁 、 三氟乙酸 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 4.17h， 生成 5-((3-bromo-1-methyl-1H-pyrazol-4-yl)methyl)-3-ethylisoxazole
  参考文献：
  名称：

  [EN] HETEROAROMATIC MACROCYCLIC ETHER CHEMOTHERAPEUTIC AGENTS
  [FR] AGENTS CHIMIOTHÉRAPEUTIQUES À BASE D'ÉTHER MACROCYCLIQUE HÉTÉROAROMATIQUE

  摘要：

  揭示了杂环杂芳大环醚化合物，这些化合物的药用盐以及它们的药物组合物。还揭示了使用这些杂环杂芳大环醚化合物、这些化合物的药用盐以及它们的药物组合物来治疗或预防癌症的方法。

  公开号：

  WO2021226269A1
• 作为产物：
  描述：

  (3-乙基异噁唑-5-基)甲醇 在 戴斯-马丁氧化剂 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 以86%的产率得到3-ethylisoxazole-5-carbaldehyde
  参考文献：
  名称：

  [EN] HETEROAROMATIC MACROCYCLIC ETHER CHEMOTHERAPEUTIC AGENTS
  [FR] AGENTS CHIMIOTHÉRAPEUTIQUES À BASE D'ÉTHER MACROCYCLIQUE HÉTÉROAROMATIQUE

  摘要：

  揭示了杂环杂芳大环醚化合物，这些化合物的药用盐以及它们的药物组合物。还揭示了使用这些杂环杂芳大环醚化合物、这些化合物的药用盐以及它们的药物组合物来治疗或预防癌症的方法。

  公开号：

  WO2021226269A1

文献信息

• BAY-7081: A Potent, Selective, and Orally Bioavailable Cyanopyridone-Based PDE9A Inhibitor
  作者：Daniel Meibom、Sina Micus、Anna Lena Andreevski、Sonja Anlauf、Pamela Bogner、Clemens-Jeremias von Buehler、André P. Dieskau、Jan Dreher、Frank Eitner、Daniela Fliegner、Markus Follmann、Kersten Matthias Gericke、Stefanie Maassen、Jutta Meyer、Karl-Heinz Schlemmer、Holger Steuber、Adrian Tersteegen、Frank Wunder

  DOI：10.1021/acs.jmedchem.2c01267

  日期：2022.12.22

  Modulating cyclic guanosine monophosphate levels within the natriuretic peptide signaling pathway by inhibiting PDE9A has been associated with beneficial effects in preclinical heart failure models. We herein report the identification of BAY-7081, a potent, selective, and orally bioavailable PDE9A inhibitor with very good aqueous solubility starting from a high-throughput screening hit. Key aspect of the

  尽管近年来心力衰竭的治疗取得了进展，但患者的选择仍然有限，并且该疾病与相当大的发病率和死亡率相关。通过抑制 PDE9A 调节利尿钠肽信号通路内的环磷酸鸟苷水平与临床前心力衰竭模型的有益效果相关。我们在此报告了 BAY-7081 的鉴定，这是一种有效的、选择性的、口服生物可利用的 PDE9A 抑制剂，具有非常好的水溶性，从高通量筛选命中开始。优化的关键方面是我们的先导结构从葡萄糖醛酸化到氧化的代谢转变。事实证明，这种转换对于鉴定具有改善的药代动力学特征的化合物至关重要。
• COLLINGTON, ERIC W.;KNIGHT, JULIAN G.;WALLIS, CHRISTOPHER J.;WARREN, STUA+, TETRAHEDRON LETT., 30,(1989) N, C. 877-880
  作者：COLLINGTON, ERIC W.、KNIGHT, JULIAN G.、WALLIS, CHRISTOPHER J.、WARREN, STUA+

  DOI：——

  日期：——
• ALKYL LINKED QUINOLINYL MODULATORS OF ROR(GAMMA)T
  申请人：Janssen Pharmaceutica, N.V.

  公开号：EP3057421A1

  公开（公告）日：2016-08-24
• INHIBITORS OF APOL1 AND METHODS OF USING SAME
  申请人：Vertex Pharmaceuticals Incorporated

  公开号：US20220106327A1

  公开（公告）日：2022-04-07

  The disclosure provides at least one entity chosen from compounds of Formula I, a tautomer thereof, a deuterated derivative of that compound or tautomer, and a pharmaceutically acceptable salt of any of the foregoing, compositions comprising the same, and methods of using the same, including uses in treating APOL1-mediated diseases, including pancreatic cancer, focal segmental glomerulosclerosis (FSGS), and/or non-diabetic kidney disease (NDKD).
• [EN] SMALL MOLECULE BRADYKININ B1 RECEPTOR ANTAGONISTS<br/>[FR] PETITES MOLÉCULES ANTAGONISTES DU RÉCEPTEUR B1 DE LA BRADYKININE
  申请人：JERINI AG

  公开号：WO2010091876A2

  公开（公告）日：2010-08-19

  The present invention is related to a compound of the formula (I): or a pharmacologically acceptable salt, solvate or hydrate thereof, wherein A is formula (II) (III) (IV), X is Ch or N; R1, R2, R3, R4, R6, R7, and R8 are each and independently of each other selected from hydrogen atom, halogen atom, hydroxy, cyano, amino, alkyl, or optionally substituted heteroalkyl; R5 is a halogen atom, hydroxy, cyano, amino, an alkyl, an optionally substituted heteroalkyl, an optionally substituted cycloalkyl, an optionally substituted heterocycloalkyl, an optionally substituted alkylcycloalkyl, an optionally substituted heteroalkylcycloalkyl, an optionally substituted aryl, an optionally substituted heteroaryl, an optionally substituted aralkyl, or an optionally substituted heteroaralkyl; R9 is a hydrogen atom, an alkyl, or a heteroalkyl; R10 is a hydrogen atom, an alkyl, an optionally substituted heteroalkyl, an optionally substituted cycloalkyl, an optionally substituted heterocycloalkyl, an optionally substituted aralkyl, or an optionally substituted heteroaralkyl; R11 is an alkyl, an optionally substituted heteroalkyl, an optionally substituted cycloalkyl, an optionally substituted heterocycloalkyl, an optionally substituted alkylcycloalkyl, an optionally substituted heteroalkylcycloalkyl, an optionally substituted aryl, an optionally substituted heteroaryl, an optionally substituted aralkyl, or an optionally substituted heteroaralkyl; R12 is a hydrogen atom, an alkyl, an optionally substituted heteroalkyl, an optionally substituted cycloalkyl, an optionally substituted heterocycloalkyl, an optionally substituted aryl, an optionally substituted aralkyl, or an optionally substituted heteroaralkyl; B is O or N; Z1 and Z2 are each and independently of each other selected from C or N, and Z3 and Z4 are each and independently of each other selected from C, S, O or N; R13 is an alkyl, an optionally substituted heteroalkyl, an optionally substituted cycloalkyl, an optionally substituted heterocycloalkyl, an optionally substituted alkylcycloalkyl, an optionally substituted heteroalkylcycloalkyl, an optionally substituted aryl, an optionally substituted heteroaryl, an optionally substituted aralkyl, or an optionally substituted heteroaralkyl; R14 and R15, if present, are (i) each and independently of each other selected from hydrogen atom, halogen atom, CN, hydroxy, =O, alkyl, C3-C6-cycloalkyl, heteroalkyl or alkoxy; or (ii) joined together to form a carbocyclic or heterocyclic 5- or 6-membered ring, which is substituted with 0 to 4 substituents selected from the group comprising R16, R17, R18 and R19, and is saturated, unsaturated, or aromatic, and, if heterocyclic, contains one or more heteroatom(s) each and independently selected from N, O and S; and R16, R17, R18 and R19 are individually and independently selected from hydrogen atom, halogen atom, hydroxy, cyano, amino, alkyl, and optionally substituted heteroalkyl.