3,10,13,20,26-Pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 3,10,13,20,26-Pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
• 化学式: C₂₁H₃₅N₅
• 分子量: 357.5
• InChiKey: MTQZSJFDXWEENV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  26
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.76
• 拓扑面积：
  61
• 氢给体数：
  4
• 氢受体数：
  5

文献信息

• Pentaaza macrocyclic ring complexes possessing oral bioavailability
  申请人：Galera Labs, LLC

  公开号：US10597415B2

  公开（公告）日：2020-03-24

  Aspects of the present disclosure relate to compounds which have enhanced oral bioavailability. A transition metal complex includes a transition metal coordinated by a macrocycle comprising the pentaaza 15-membered macrocyclic ring corresponding to Formula A and two axial ligands having the formula —OC(O)X1. each of the two axial ligands has the formula —OC(═O)X1 wherein each X1 is independently substituted or unsubstituted phenyl or —C(—X2)(—X3)(—X4); each X2 is independently substituted or unsubstituted phenyl, or substituted or unsubstituted alkyl; each X3 is independently hydrogen, hydroxyl, alkyl, amino, —X5C(═O)R13 where X5 is NH or O, and R13 is C1-C18 alkyl, substituted or unsubstituted aryl or C1-C18 aralkyl, or —OR14, where R14 is C1-C18 alkyl, substituted or unsubstituted aryl or C1-C18 aralkyl, or together with X4 is (═O); and each X4 is independently hydrogen or together with X3 is (═O).

  本公开的各个方面涉及口服生物利用度提高的化合物。一种过渡金属配合物包括由一个大环配位的过渡金属，该大环包括对应于式 A 的戊氮 15 元大环和两个具有式 -OC(O)X1 的轴向配体。 两个轴向配体中的每个都具有式-OC(═O)X1 其中每个X1独立地是取代或未取代的苯基或-C(-X2)(-X3)(-X4) 每个 X2 独立地是取代或未取代的苯基，或取代或未取代的烷基； 每个 X3 独立地是氢、羟基、烷基、氨基、-X5C(═O)R13（其中 X5 是 NH 或 O，而 R13 是 C1-C18 烷基、取代或未取代的芳基或 C1-C18 芳烷基）或-OR14（其中 R14 是 C1-C18 烷基、取代或未取代的芳基或 C1-C18 芳烷基），或与 X4 一起是 (═O)；和 每个 X4 独立为氢或与 X3 一起为 (═O)。
• PENTAAZA MACROCYCLIC RING COMPLEXES POSSESSING ORAL BIOAVAILABILITY
  申请人：Galera Labs, LLC

  公开号：US20170042907A1

  公开（公告）日：2017-02-16

  Aspects of the present disclosure relate to compounds which have enhanced oral bioavailability. A transition metal complex includes a transition metal coordinated by a macrocycle comprising the pentaaza 15-membered macrocyclic ring corresponding to Formula A and two axial ligands having the formula —OC(O)X 1 . each of the two axial ligands has the formula —OC(═O)X 1 wherein each X 1 is independently substituted or unsubstituted phenyl or —C(—X 2 )(—X 3 )(—X 4 ); each X 2 is independently substituted or unsubstituted phenyl, or substituted or unsubstituted alkyl; each X 3 is independently hydrogen, hydroxyl, alkyl, amino, —X 5 C(═O)R 13 where X 5 is NH or O, and R 13 is C 1 -C 18 alkyl, substituted or unsubstituted aryl or C 1 -C 18 aralkyl, or —OR 14 , where R 14 is C 1 -C 18 alkyl, substituted or unsubstituted aryl or C 1 -C 18 aralkyl, or together with X 4 is (═O); and each X 4 is independently hydrogen or together with X 3 is (═O).
• US9738669B2
  申请人：——

  公开号：US9738669B2

  公开（公告）日：2017-08-22
• US9738670B2
  申请人：——

  公开号：US9738670B2

  公开（公告）日：2017-08-22
• [EN] PENTAAZA MACROCYCLIC RING COMPLEXES POSSESSING ORAL BIOAVAILABILITY<br/>[FR] COMPLEXES DE CYCLE PENTAAZA MACROCYCLIQUE PRÉSENTANT UNE BIODISPONIBILITÉ PAR VOIE ORALE
  申请人：GALERA LABS LLC

  公开号：WO2017027728A1

  公开（公告）日：2017-02-16

  Aspects of the present disclosure relate to compounds which have enhanced oral bioavailability. A transition metal complex includes a transition metal coordinated by a macrocycle comprising the pentaaza 15-membered macrocyclic ring corresponding to Formula A and two axial ligands having the formula -OC(O)X1. (Formula A) each of the two axial ligands has the formula -OC(=O)X1 wherein each X1 is independently substituted or unsubstituted phenyl or -C(-X2)(-X3)(-X4); each X2 is independently substituted or unsubstituted phenyl, or substituted or unsubstituted alkyl; each X3 is independently hydrogen, hydroxyl, alkyl, amino, -X5C(=O)R13 where X5 is NH or O, and R13 is C1-C18 alkyl, substituted or unsubstituted aryl or C1-C18 aralkyl, or -OR14, where R14 is C1-C18 alkyl, substituted or unsubstituted aryl or C1-C18 aralkyl, or together with X4 is (=O); and each X4 is independenly hydrogen or together with X3 is (=O).