3-(3-Pyridinyl)-3-(6-{4-[(2-pyridinylamino)methyl]phenoxy}-2-pyridinyl) propanoic acid

• 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-Pyridinyl)-3-(6-{4-[(2-pyridinylamino)methyl]phenoxy}-2-pyridinyl) propanoic acid
• 英文别名: 3-(3-Pyridinyl)-3-(6-{4-[(2-pyridinylamino)methyl]phenoxy}-2-pyridinyl)-propanoic acid；3-(3-Pyridinyl)-3-(6-{4-[(2-pyridinylamino)methyl]phenoxy}-2-pyridinyl)propanoic acid；3-pyridin-3-yl-3-[6-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyridin-2-yl]propanoic acid
• 化学式: C₂₅H₂₂N₄O₃
• 分子量: 426.475
• InChiKey: ITOGHXHKJZGEQN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  32
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  97.2
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  Z-3-(3-Pyridinyl)-3-(6-{4-[(2-pyridinylamino)methyl]phenoxy}-2-pyridinyl)propenoic Acid 、 1,3-环己二烯 在 钯 silica 、 甲醇乙酸乙酯 、 水合甲醇 作用下， 以 乙醇 为溶剂， 反应 18.0h， 以to give the title compound (40 mg)的产率得到3-(3-Pyridinyl)-3-(6-{4-[(2-pyridinylamino)methyl]phenoxy}-2-pyridinyl) propanoic acid
  参考文献：
  名称：

  Propanoic acid derivatives as integrin inhibitors

  摘要：

  描述了公式（1）的丙酸衍生物：Ar-X1-Ar1-Z-R（1），其中Ar是含氮基团的基；X1是连接原子或基团；Ar1是可选择取代的吡啶或吡啶-N-氧化物；Z是基团-CH（R13）CH2- [其中R13是R13a或Alk1aR13a，R13a是氢原子或可选择取代的脂肪，环脂肪，杂原子脂肪，杂环脂肪，芳香或杂芳香基团，而Alk1a是可选择取代的C1-3烷基链]，-C（R12a）（R13）-CH（R12b）- [其中R12a和R12b与它们附着的碳原子一起形成C3-7环烷基团]或-C（R13）=CH-;R是羧酸（-CO2H）或其衍生物或生物立体异构体；以及其盐，溶剂化合物，水合物和N-氧化物。这些化合物能够抑制整合素与其配体的结合，可用于预防和治疗免疫或炎症性疾病。

  公开号：

  US20020099210A1

文献信息

• [EN] PROPANOIC ACID DERIVATIVES AS INTEGRIN INHIBITORS<br/>[FR] DERIVES D'ACIDE PROPANOIQUE EN TANT QU'INHIBITEURS D'INTEGRINE
  申请人：CELLTECH CHIROSCIENCE LTD

  公开号：WO2001044194A2

  公开（公告）日：2001-06-21

  Propanoic acid derivatives of formula (1) are described: Ar-X1-Ar1-Z-R; in which Ar is a nitrogen base containing group; X1 is a linker atom or group; Ar1 is an optionally substituted pyridine or pyridine-N-oxide; Z is a group -CH(R13)CH2- [in which R?13 is R13a or Alk1aR13a, R13a¿ is a hydrogen atom or an optionally substituted aliphatic, cycloaliphatic heteroaliphatic, heterocycloaliphatic, aromatic or heteroaromatic group and Alk1a is an optionally substituted C¿1-3?alkylene chain], -C(R?12a)(R13)-CH(R12b¿)- [in which R?12a and R12b¿ together with the carbon atoms to which they are attached form a C¿3-7?cycloalkyl group] or -C(R?13¿)=CH-; R is a carboxylic acid (-CO¿2?H) or a derivative or biostere thereof; and the salts, solvates, hydrates and N-oxides thereof. The compounds are able to inhibit the binding of integrins to their ligands and are of use in the prophylaxis and treatment of immune or inflammatory disorders.
• Propanoic acid derivatives as integrin inhibitors
  申请人：——

  公开号：US20020099210A1

  公开（公告）日：2002-07-25

  Propanoic acid derivatives of formula (1) are described: Ar—X 1 —Ar 1 —Z—R  (1) in which Ar is a nitrogen base containing group; X 1 is a linker atom or group; Ar 1 is an optionally substituted pyridine or pyridine-N-oxide; Z is a group —CH(R 13 )CH 2 — [in which R 13 is R 13a or Alk 1a R 13a , R 13a is a hydrogen atom or an optionally substituted aliphatic, cycloaliphatic, heteroaliphatic, heterocycloaliphatic, aromatic or heteroaromatic group and Alk 1a is an optionally substituted C 1-3 alkylene chain], —C(R 12a )(R 13 )—CH(R 12b )— [in which R 12a and R 12b together with the carbon atoms to which they are attached form a C 3-7 cycloalkyl group] or —C(R 13 )═CH—; R is a carboxylic acid (—CO 2 H) or a derivative or biostere thereof; and the salts, solvates, hydrates and N-oxides thereof. The compounds are able to inhibit the binding of integrins to their ligands and are of use in the prophylaxis and treatment of immune or inflammatory disorders.

  描述了式（1）的丙酸衍生物：Ar-X1-Ar1-Z-R（1），其中Ar是含氮基团的基团；X1是链接原子或基团；Ar1是可选的取代吡啶或吡啶-N-氧化物；Z是基团-CH（R13）CH2- [其中R13是R13a或Alk1aR13a，R13a是氢原子或可选的取代脂肪，环脂肪，杂原子脂肪，杂环脂肪，芳香或杂环芳香基团，而Alk1a是可选的取代C1-3烷基链]，-C（R12a）（R13）-CH（R12b）- [其中R12a和R12b与它们附着的碳原子一起形成C3-7环烷基基团]或-C（R13）＆boxH;CH-；R是羧酸（-CO2H）或其衍生物或生物立体异构体；以及其盐，溶剂合物，水合物和N-氧化物。这些化合物能够抑制整合素与其配体的结合，并用于预防和治疗免疫或炎症性疾病。