(4-{[bis(phosphonopropyl)carbamoyl]methyl}-7,10-bis(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl)acetic acid | 1006102-75-5

• 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: (4-{[bis(phosphonopropyl)carbamoyl]methyl}-7,10-bis(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl)acetic acid
• 英文别名: 2-[4,7-Bis(carboxymethyl)-10-[2-(3,3-diphosphonopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• CAS: 1006102-75-5
• 化学式: C₁₉H₃₇N₅O₁₃P₂
• 分子量: 605.476
• InChiKey: LKIYASGCMWIBNI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -14
• 重原子数：
  39
• 可旋转键数：
  13
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.79
• 拓扑面积：
  269
• 氢给体数：
  8
• 氢受体数：
  17

反应信息

• 作为产物：
  描述：

  在 氢溴酸 、 溶剂黄146 作用下， 反应 24.0h， 以1.5 g的产率得到(4-{[bis(phosphonopropyl)carbamoyl]methyl}-7,10-bis(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl)acetic acid
  参考文献：
  名称：

  Lanthanide(III) Complexes of Bis(phosphonate) Monoamide Analogues of DOTA: Bone-Seeking Agents for Imaging and Therapy

  摘要：

  Lanthanide complexes of DOTA derivatives 2a (BPAMD) and 2b (BPAPD), having a monoamide pendant arm with a bis(phosphonate) moiety, were comparatively tested for application in MRI, radiotherapy, and bone pain palliation. H-1, P-31, and O-17 NMR spectroscopy show that they are nine-coordinated, with one water molecule in the first coordination sphere of the Ln(III) ion. The bis(phosphonate) moieties are not coordinated to the lanthanide and predominantly mono- and diprotonated at physiological pH. The parameters governing the longitudinal relaxivities of the Gd complexes are similar to those of other monoamides of DOTA reported in the literature. Upon adsorption on hydroxyapatite, the relaxivities at 20 MHz and 25 degrees C of Gd-2a and Gd-2b were 22.1 and 11 s(-1) mM(-1), respectively. An in vivo gamma-ray imaging study showed that the Lu-177 complexes of 2a and 2b have a high affinity for bones, particularly for growth plates and teeth with a prolonged retention.

  DOI：

  10.1021/jm7012776

文献信息

• CONJUGATED BISPHOSPHONATES FOR THE DIAGNOSIS AND THERAPY OF BONE DISEASES
  申请人：SCV GmbH

  公开号：US20170327520A1

  公开（公告）日：2017-11-16

  The invention relates to a compound V for complexing metallic isotopes, comprising a chelator X and one or more targeting vectors conjugated with the chelator X, said targeting vectors having the structure -L 1 -R 1 -L 2 -R 2 -L 3 -R 3 , wherein R 3 contains a bisphosphonate. A pharmaceutical consists of the compound V and a metallic isotope which is complexed with compound V.

  该发明涉及一种用于配合金属同位素的化合物V，包括螯合剂X和一个或多个与螯合剂X共轭的靶向向量，所述靶向向量具有结构-L1-R1-L2-R2-L3-R3，其中R3包含双磷酸盐。一种药物由化合物V和与化合物V配合的金属同位素组成。
• HBED-bisphosphonates, radiometal conjugates and their use as theranostic agents
  申请人：Five Eleven Pharma Inc.

  公开号：US10253052B2

  公开（公告）日：2019-04-09

  The present invention relates to compounds according to Formula I or Formula II, which are potential bone imaging agents. Certain compounds labeled with 68Ga displayed excellent bone uptake and retention. The present invention also relates to pharmaceutical compositions comprising a pharmaceutical acceptable carrier and a compound of Formula I or Formula II or a pharmaceutically acceptable salt thereof.

  本发明涉及符合式 I 或式 II 的化合物，它们是潜在的骨成像剂。某些用 68Ga 标记的化合物显示出优异的骨吸收和保留能力。本发明还涉及药物组合物，其中包含药物可接受载体和式 I 或式 II 的化合物或其药物可接受盐。
• KONJUGIERTE BISPHOSPHONATE FÜR DIE DIAGNOSTIK UND THERAPIE VON KNOCHENERKRANKUNGEN
  申请人：SCV GmbH

  公开号：EP3206720B1

  公开（公告）日：2020-04-22
• HBED-BISPHOSPHONATES AND RADIOMETAL CONJUGATES THEREOF, USEFUL AS THERANOSTIC AGENTS
  申请人：Five Eleven Pharma Inc.

  公开号：EP3319643B1

  公开（公告）日：2020-04-22
• HBED-Bisphosphonates, Radiometal Conjugates and Their Use as Theranostic Agents
  申请人：Five Eleven Pharma Inc.

  公开号：US20170022224A1

  公开（公告）日：2017-01-26

  The present invention relates to compounds according to Formula I or Formula II, which are potential bone imaging agents. Certain compounds labeled with 68 Ga displayed excellent bone uptake and retention. The present invention also relates to pharmaceutical compositions comprising a pharmaceutical acceptable carrier and a compound of Formula I or Formula II or a pharmaceutically acceptable salt thereof.