2-氨基-3-(3,5-二氯苯基)丙酸盐酸盐 | 128833-97-6

• 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
• 中文名称: 2-氨基-3-(3,5-二氯苯基)丙酸盐酸盐
• 英文名称: 3,5-dichlorophenylalanine-hydrochloride
• 英文别名: 2-amino-3-(3,5-dichlorophenyl)propionic acid hydrochloride；2-amino-3-(3,5-dichlorophenyl)propanoic Acid Hydrochloride；2-amino-3-(3,5-dichlorophenyl)propanoic acid;hydrochloride
• CAS: 128833-97-6
• 化学式: C₉H₉Cl₂NO₂*ClH
• mdl: MFCD15833344
• 分子量: 270.543
• InChiKey: VAISQIUJIKNCPW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.02
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  63.3
• 氢给体数：
  3
• 氢受体数：
  3

安全信息

• 海关编码：
  2922499990

反应信息

• 作为反应物：
  描述：

  2-氨基-3-(3,5-二氯苯基)丙酸盐酸盐 在 盐酸 、 五氯化磷 、 三乙胺 、 乙酰氯 作用下， 以 乙酸乙酯 为溶剂， 反应 7.0h， 生成 3-(3,5-dichlorophenyl)-2-{2-[(1H-indole-2-carbonyl)amino]benzoylamino}propionic acid ethyl ester
  参考文献：
  名称：

  Anthranilic acid based CCK1 receptor antagonists: preliminary investigation on their second “touch point”

  摘要：

  In this phase of structure-affinity relationship study of VL-0395, a new anthranilic acid based CCK1 selective antagonist, we propose a series Of Unnatural aminoacidic derivatives. The result of this work is the identification of a new CCK ligand, which possesses an affinity (IC50 = 35 nm) one order of magnitude greater than the lead and, as a general rule, it points out how the hypothesized receptorial pocket which accommodates the Phe residue allows much more structural modification than that interacting with the N-terminal group. Hence, the modification of the C-terminal pharmacophoric group of our lead VL-0395 can not only enhance the affinity of anthranific acid derivatives but can modulate the selectivity for one CCK receptor subtype or afford mixed antagonists. (c) 2005 Elsevier SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2005.01.002
• 作为产物：
  描述：

  2-乙酰氨基-2-(3,5-二氯苄基)丙二酸二乙酯 在 盐酸 作用下， 以 1,4-二氧六环 、 水 为溶剂， 以69%的产率得到2-氨基-3-(3,5-二氯苯基)丙酸盐酸盐
  参考文献：
  名称：

  Anthranilic acid based CCK1 receptor antagonists: preliminary investigation on their second “touch point”

  摘要：

  In this phase of structure-affinity relationship study of VL-0395, a new anthranilic acid based CCK1 selective antagonist, we propose a series Of Unnatural aminoacidic derivatives. The result of this work is the identification of a new CCK ligand, which possesses an affinity (IC50 = 35 nm) one order of magnitude greater than the lead and, as a general rule, it points out how the hypothesized receptorial pocket which accommodates the Phe residue allows much more structural modification than that interacting with the N-terminal group. Hence, the modification of the C-terminal pharmacophoric group of our lead VL-0395 can not only enhance the affinity of anthranific acid derivatives but can modulate the selectivity for one CCK receptor subtype or afford mixed antagonists. (c) 2005 Elsevier SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2005.01.002

文献信息

• Synthesis and antitumor activity of platinum(II) complexes containing substituted ethylenediamine ligands
  作者：Henri Brunner、Peter Hankofer、Ulrich Holzinger、Barbara Treittinger、Helmut Schönenberger

  DOI：10.1016/0223-5234(90)90162-v

  日期：1990.2
• BRUNNER, HENRI;HANKOFER, PETER;HOLZINGER, ULRICH;TREITTINGER, BARBARA;SCH+, EUR. J. MED. CHEM., 25,(1990) N, C. 35-44
  作者：BRUNNER, HENRI、HANKOFER, PETER、HOLZINGER, ULRICH、TREITTINGER, BARBARA、SCH+

  DOI：——

  日期：——
• Anthranilic acid based CCK1 receptor antagonists: preliminary investigation on their second “touch point”
  作者：Antonio Varnavas、Lucia Lassiani、Valentina Valenta、Laura Mennuni、Francesco Makovec、Dimitra Hadjipavlou-Litina

  DOI：10.1016/j.ejmech.2005.01.002

  日期：2005.6

  In this phase of structure-affinity relationship study of VL-0395, a new anthranilic acid based CCK1 selective antagonist, we propose a series Of Unnatural aminoacidic derivatives. The result of this work is the identification of a new CCK ligand, which possesses an affinity (IC50 = 35 nm) one order of magnitude greater than the lead and, as a general rule, it points out how the hypothesized receptorial pocket which accommodates the Phe residue allows much more structural modification than that interacting with the N-terminal group. Hence, the modification of the C-terminal pharmacophoric group of our lead VL-0395 can not only enhance the affinity of anthranific acid derivatives but can modulate the selectivity for one CCK receptor subtype or afford mixed antagonists. (c) 2005 Elsevier SAS. All rights reserved.