3-(3-fluorophenyl)propan-1-amine | 104774-86-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-(3-fluorophenyl)propan-1-amine
• 英文别名: 3-(3-fluorophenyl)propylamine
• CAS: 104774-86-9
• 化学式: C₉H₁₂FN
• mdl: MFCD07374077
• 分子量: 153.199
• InChiKey: ADUXAXYDDGXYJJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 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：
  26
• 氢给体数：
  1
• 氢受体数：
  2

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  3-(3-氟苯基)丙-1-醇	3-(3-fluorophenyl)propan-1-ol	156868-83-6	C9H11FO	154.184
  3-(3-氟苯基)丙腈	3-(3-fluorophenyl)propanenitrile	25468-87-5	C9H8FN	149.168
  2-(3-氟苯基)乙基溴	1-(2-bromoethyl)-3-fluorobenzene	25017-13-4	C8H8BrF	203.054

反应信息

• 作为反应物：
  描述：

  3-(3-fluorophenyl)propan-1-amine 在 三乙胺 、 三氟乙酸 作用下， 以 四氢呋喃 、 氯仿 为溶剂， 反应 18.33h， 生成 (E)-N''-cyano-N'-[3-(3-fluorophenyl)propyl]-N-methylguanidine
  参考文献：
  名称：

  Fluorophenylalkyl-substituted cyanoguanidine derivatives as bacteria-selective MATE transporter inhibitors for the treatment of antibiotic-resistant infections

  摘要：

  DOI：

  10.1016/j.bmc.2022.117042
• 作为产物：
  描述：

  3-氟肉桂酸 在 ammonium hydroxide 、 lithium aluminium tetrahydride 、 氯化亚砜 作用下， 以 乙醚 、 氯仿 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 36.0h， 生成 3-(3-fluorophenyl)propan-1-amine
  参考文献：
  名称：

  A σ1 receptor pharmacophore derived from a series of N-substituted 4-azahexacyclo[5.4.1.02,6.03,10.05,9.08,11]dodecan-3-ols (AHDs)

  摘要：

  A library of N-substituted 4-azahexacyclo[5.4.1.0(2,6).0(3,10).0(5,9).0(8,11)]dodecan-3-ols (AHDs) was synthesized and subjected to competition binding assays at sigma(1) and sigma(2) receptors, as well as off-target screening of representative members at 44 other common central nervous system (CNS) receptors, transporters, and ion channels. Excluding 3 low affinity analogs, 31 ligands demonstrated nanomolar K-i values for either sigma receptor subtype. Several selective sigma(1) and sigma(2) ligands were discovered, with selectivities of up to 29.6 times for sigma(1) and 52.4 times for sigma(2), as well as several high affinity, subtype non-selective ligands. The diversity of structures and sigma(1) affinities of the ligands allowed the generation of a sigma(1) receptor pharmacophore that will enable the rational design of increasingly selective and potent sigma(1) ligands for probing sigma(1) receptor function. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.08.046

文献信息

• [EN] ISOINDOLONE COMPOUNDS AND THEIR USE AS METABOTROPIC GLUTAMATE RECEPTOR POTENTIATORS<br/>[FR] COMPOSES A BASE D'ISOINDOLONE ET LEUR UTILISATION COMME POTENTIALISATEURS DU RECEPTEUR METABOTROPIQUE DU GLUTAMATE
  申请人：ASTRAZENECA AB

  公开号：WO2006020879A1

  公开（公告）日：2006-02-23

  The present invention is directed to compounds of formula (I), wherein R1 is a ring and n is a number from 1 to 8. The invention also relates to use of the compounds in therapy as metabotropic glutamate receptor modulators, particularly in neurological and psychiatric disorders.

  本发明涉及式(I)的化合物，其中R1是一个环，n是1到8之间的数字。该发明还涉及将这些化合物用于治疗作为代谢型谷氨酸受体调节剂，特别是在神经系统和精神疾病中的用途。
• Bicyclic cyclohexylamines and their use as nmda receptor antagonists
  申请人：——

  公开号：US20030236252A1

  公开（公告）日：2003-12-25

  Described are bicycle-substituted cyclohexylamines of Formula (I) and their pharmaceutically acceptable salts thereof. The compounds are antagonists of NMDA receptor channel complexes useful for treating cerebral vascular disorders such as, for example, cerebral ischemia, cardiac arrest, stroke, and Parkinson's specification. disease. The substituents are defined in the specification. 1

  描述了公式（I）的自行车替代环己胺及其药用盐。这些化合物是NMDA受体通道复合物的拮抗剂，可用于治疗脑血管疾病，例如脑缺血、心脏骤停、中风和帕金森病。这些取代基在规范中有定义。
• Discovery of ONO-7300243 from a Novel Class of Lysophosphatidic Acid Receptor 1 Antagonists: From Hit to Lead
  作者：Masahiko Terakado、Hidehiro Suzuki、Kazuya Hashimura、Motoyuki Tanaka、Hideyuki Ueda、Hiroshi Kohno、Taku Fujimoto、Hiroshi Saga、Shinji Nakade、Hiromu Habashita、Yoshikazu Takaoka、Takuya Seko

  DOI：10.1021/acsmedchemlett.6b00225

  日期：2016.10.13

  protein-coupled receptors known as LPA1–6. A high throughput screen against LPA1 gave compound 7a as a hit. The subsequent optimization of 7a led to ONO-7300243 (17a) as a novel, potent LPA1 antagonist, which showed good efficacy in vivo. The oral dosing of 17a at 30 mg/kg led to reduced intraurethral pressure in rats. Notably, this compound was equal in potency to the α1 adrenoceptor antagonist tamsulosin

  溶血磷脂酸（LPA）通过一系列G蛋白偶联受体LPA 1-6引起各种生理反应。针对LPA 1的高通量筛选得到了化合物7a。随后优化的7a导致了ONO-7300243（17a）作为新型有效的LPA 1拮抗剂，在体内表现出良好的疗效。口服剂量为30 mg / kg的17a导致大鼠尿道内压力降低。值得注意的是，该化合物是在效力的α等于1肾上腺素能受体拮抗剂坦索罗辛，在临床实践中用于治疗伴有前列腺增生（BPH）的排尿困难。与坦洛新相比，化合物17a在该剂量下对平均血压没有影响。这些结果表明，LPA 1拮抗剂可用于治疗BPH而不会影响血压。在此，我们报告了一系列独特的LPA 1拮抗剂的体内领先效果及其体内功效。
• [EN] CHEMICAL COMPOUNDS<br/>[FR] COMPOSÉS CHIMIQUES
  申请人：GLAXOSMITHKLINE LLC

  公开号：WO2010059658A1

  公开（公告）日：2010-05-27

  The invention is directed to 6-(4-pyιϊmidinyl)-1 H-indazole derivatives. Specifically, the invention is directed to compounds according to Formula (I) wherein R1 - R4 are defined herein. The compounds of the invention are inhibitors of PDK1 and can be useful in the treatment of immune and metabolic diseases and disorders characterized by constitutively activated ACG kinases such as cancer and more specifically cancers of the breast, colon, and lung. Accordingly, the invention is further directed to pharmaceutical compositions comprising a compound of the invention. The invention is still further directed to methods of inhibiting PDK1 activity and treatment of disorders associated therewith using a compound of the invention or a pharmaceutical composition comprising a compound of the invention.

  这项发明涉及6-(4-吡咯嗪基)-1 H-吲唑衍生物。具体而言，该发明涉及符合式(I)的化合物，其中R1-R4在此处被定义。该发明的化合物是PDK1的抑制剂，可用于治疗由于恒定激活的ACG激酶所特征化的免疫和代谢性疾病和紊乱，如癌症，更具体地说是乳腺癌、结肠癌和肺癌。因此，该发明进一步涉及包括该发明化合物的药物组合物。该发明还进一步涉及使用该发明化合物或包括该发明化合物的药物组合物来抑制PDK1活性和治疗相关疾病的方法。
• N-substituted 8-aminopentacyclo[5.4.0.02,6.03,10.05,9]undecanes as σ receptor ligands with potential neuroprotective effects
  作者：Samuel D. Banister、Miral Manoli、Melissa L. Barron、Eryn L. Werry、Michael Kassiou

  DOI：10.1016/j.bmc.2013.07.045

  日期：2013.10

  Several libraries of similarly N-substituted 8-aminopentacyclo[5.4.0.02,6.03,10.05,9]undecanes (9), N-methyl-8-aminopentacyclo[5.4.0.02,6.03,10.05,9]undecanes (14), and N-methyl-11-aminopentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ones (13) were synthesised and screened against a panel of CNS targets in order to develop structure–affinity relationships for cage-modified trishomocubane σ receptor ligands

  数个类似N-取代的8-氨基五环[5.4.0.0 2,6 .0 3,10 .0 5,9 ]十一烷（9），N-甲基-8-氨基五环[5.4.0.0 2,6 .0 3 ，10 0.0 5,9〕十一烷（14），和ñ甲基-11- aminopentacyclo [5.4.0.0 2,6 0.0 3,10 0.0 5,9- ]十一烷-8-酮（13）的合成和针对一组CNS目标进行了筛选，以开发基于N-取代的4-氮杂六环的笼型修饰的三养古猿σ受体配体的结构亲和力关系[5.4.1.0 2,6.0 3,10 .0 5,9 .0 8,11 ] dodecan-3-ol（8）支架。通常，与相应的4-氮杂六环[5.4.1.0 2,6 .0 3,10 .0 5,9 .0 8,11 ] dodecan-3-ols相比，类型9的化合物是有效的σ受体配体，具有较低的亚型选择性的水平，而对应ñ甲基-8- aminopentacyclo