3-[[5-(Adamantan-1-yloxymethyl)-2-(2,4-dimethyl-phenyl)-2H-[1,2,3]triazole-4-carbonyl]-amino]-benzoic acid | 373358-93-1

• 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-[[5-(Adamantan-1-yloxymethyl)-2-(2,4-dimethyl-phenyl)-2H-[1,2,3]triazole-4-carbonyl]-amino]-benzoic acid
• 英文别名: 3-[[5-(1-Adamantyloxymethyl)-2-(2,4-dimethylphenyl)triazole-4-carbonyl]amino]benzoic acid
• CAS: 373358-93-1
• 化学式: C₂₉H₃₂N₄O₄
• 分子量: 500.597
• InChiKey: ZHZVAWFAZGCGNE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  37
• 可旋转键数：
  7
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  106
• 氢给体数：
  2
• 氢受体数：
  6

文献信息

• Gastrin and cholecystokinin receptor lignads (iv)
  申请人：——

  公开号：US20030195237A1

  公开（公告）日：2003-10-16

  1 Compounds of the formula (I) or (II) and their pharmaceutically acceptable salts are ligands at gastrin and/or chole-cystokinin receptors. n is from 1 to 4; R 4 is C 1 to C 15 hydrocarbyl wherein up to two C atoms may optionally be replaced by N, O and/or S atoms and up to three H atoms may optionally be replaced by halogen atoms; Z is —(NR 5 ) a —CO—(NR 6 ) b -(wherein a is 0 or 1, b is 0 or 1, and R 5 and R 6 are independently selected from H, Me, Et, Pr, Bn), —CO—NR 5 —CH 2 —CO—NR 6 —, —CO—O—, —CH 2 —CH 2 —, —CH═CH—, CH 2 —NR 6 — or a bond; Q is R 7 V, or(a) wherein R 7 is —CH 2 —; —CH 2 —; or(b) R 7 and R 6 , together with the nitrogen atom to which R 6 is attached, form a piperidine or pyrrolidine ring which is substituted by V; V is —CO—NH—SO 2 —Ph, —SO 2 —NH—CO—Ph, CH 2 OH, or a group of the formula —R 8 U, (wherein U is —COOH, tetrazolyl, —CONHOH— or —SO 3 H; and R 8 is a bond; C 1 to C 6 hydrocarbylene, optionally substituted by hydroxy, amino or acetamino; —O-(C 1 to C 3 alkylene)-; —SO 2 NR 9 —CHR 10 —; —CO—NR 9 CHR 10 —, R 9 and R 10 being independently selected from H and methyl; or —NH—(CO) c —CH 2 —, c being 0 or 1); m is 1 or 2; q is from 0 to 2, with the proviso that q is 1 or 2 when Z is a bond); Compositions comprising a compound of formula (I) or (II) are also described.

  化合物(I)或(II)的配方及其药学上可接受的盐是胃泌素和/或胆囊肽受体的配体。其中n为1至4; R4为C1至C15烃基，其中最多可有两个C原子被N、O和/或S原子替换，最多可有三个H原子被卤素原子替换; Z为-(NR5)a-CO-(NR6)b-(其中a为0或1，b为0或1，R5和R6独立选择自H、Me、Et、Pr、Bn)、-CO-NR5-CH2-CO-NR6-、-CO-O-、- - -、-CH=CH-、 -NR6-或键; Q为R7V或(a)其中R7为- -; - -; 或(b) R7和R6与R6所连接的氮原子一起形成一个被V取代的哌啶或吡咯烷环; V为-CO-NH-SO2-Ph、-SO2-NH-CO-Ph、 OH或一个公式为-R8U的基团(其中U为-COOH、四唑基、-CONHOH-或-SO3H; R8为键; C1至C6烃基亚亚甲基，可选择地被羟基、氨基或乙酰氨基取代; -O-(C1至C3烷基)-; -SO2NR9-CHR10-; -CO-NR9CHR10-，其中R9和R10独立选择自H和甲基; 或-NH-(CO)c- -，其中c为0或1); m为1或2; q为0至2，但当Z为键时，q为1或2。还描述了包含化合物(I)或(II)的组成物。
• US7105558B2
  申请人：——

  公开号：US7105558B2

  公开（公告）日：2006-09-12
• [EN] GASTRIN AND CHOLECYSTOKININ RECEPTOR LIGANDS (IV)<br/>[FR] LIGANDS (IV) DU RÉCEPTEUR DE LA GASTRINE ET DE LA CHOLECYSTOKININE
  申请人：BLACK JAMES FOUNDATION

  公开号：WO2001085704A1

  公开（公告）日：2001-11-15

  Compounds of the formula (I) or (II) and their pharmaceutically acceptable salts are ligands at gastrin and/or cholecystokinin receptors. n is from 1 to 4; R4 is C1 to C15 hydrocarbyl wherein up to two C atoms may optionally be replaced by N, O and/or S atoms and up to three H atoms may optionally be replaced by halogen atoms; Z is -(NR5)a-CO-(NR6)b-(wherein a is 0 or 1, b is 0 or 1, and R?5 and R6¿ are independently selected from H, Me, Et, Pr, Bn), -CO-NR5-CH2-CO-NR6-, -CO-O-, -CH¿2?-CH2-, -CH=CH-, CH2-NR?6¿- or a bond; Q is R7V,or(a) wherein R7 is -CH¿2?-; -CH2-; or(b) R?7 and R6¿, together with the nitrogen atom to which R6 is attached, form a piperidine or pyrrolidine ring which is substituted by V; V is -CO-NH-SO¿2?-Ph, -SO2-NH-CO-Ph, CH2OH, or a group of the formula -R?8¿U, (wherein U is -COOH, tetrazolyl, -CONHOH- or - SO¿3?H; and R?8¿ is a bond; C¿1? to C6 hydrocarbylene, optionally substituted by hydroxy, amino or acetamino; -O-(C1 to C3 alkylene)-; -SO2NR?9-CHR10¿-; -CO-NR?9-CHR10-, R9 and R10¿ being independently selected from H and methyl; or -NH-(CO)¿c?-CH2-, c being 0 or 1); m is 1 or 2; q is from 0 to 2, with the proviso that q is 1 or 2 when Z is a bond); Compositions comprising a compound of formula (I) or (II) are also described.