N-({6-[4-carbamoyl-5-(carbamoylamino)-2-thienyl]-2-naphthyl}methyl)-2-methylalanine | 1192471-45-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: N-({6-[4-carbamoyl-5-(carbamoylamino)-2-thienyl]-2-naphthyl}methyl)-2-methylalanine
• 英文别名: 2-[[6-[4-Carbamoyl-5-(carbamoylamino)thiophen-2-yl]naphthalen-2-yl]methylamino]-2-methylpropanoic acid
• CAS: 1192471-45-6
• 化学式: C₂₁H₂₂N₄O₄S
• 分子量: 426.496
• InChiKey: MICPNYKLKFZFPR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  30
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  176
• 氢给体数：
  5
• 氢受体数：
  6

文献信息

• [EN] SUBSTITUTED THIOPHENECARBOXAMIDES AS IKK-BETA SERINE-, THREONINE-PROTEIN KINASE INHIBITORS<br/>[FR] THIOPHÈNECARBOXAMIDES SUBSTITUÉS EN TANT QU'INHIBITEURS DE SÉRINE-THRÉONINE PROTÉINE KINASE IKK-BÊTA
  申请人：CHROMA THERAPEUTICS LTD

  公开号：WO2009130475A1

  公开（公告）日：2009-10-29

  Compounds of formula (IA) or (IB) are IKK inhibitors useful in the treatment of autoimmune and inflammatory diseases: wherein R7 is hydrogen or optionally substituted (C1-C6)alkyl; A is an optionally substituted aryl or heteroaryl of 5-13 ring atoms; Z is a radical of formula R1C( R2)(R3)NH-Y-L1-X1-(CH2)z- wherein R1 is a carboxylic acid group (-COOH), or an ester group which is hydrolysable by one or more intracellular esterase enzymes to a carboxylic acid group; and R2 and R3 independently represent the side chain of a natural or non-natural alpha amino acid but neither of R2 and R3 is hydrogen, or R2 and R3 taken together with the carbon atom to which they are attached form a C3-C7 cycloalkyl ring, and z, Y, L1 and X1 are as defined in the claims.

  式（IA）或（IB）的化合物是IKK抑制剂，可用于治疗自身免疫和炎症性疾病：其中R7是氢或可选择地取代的（C1-C6）烷基；A是5-13个环原子的可选择取代的芳基或杂环基；Z是具有以下结构的基团R1C（R2）（R3）NH-Y-L1-X1-（CH2）z-其中R1是羧酸基（-COOH），或者是可由一个或多个细胞内酯酶水解为羧酸基的酯基；R2和R3分别代表天然或非天然α氨基酸的侧链，但R2和R3中的任何一个都不是氢，或者R2和R3与它们连接的碳原子一起形成一个C3-C7环烷基环，z、Y、L1和X1如权利要求书中所定义。
• SUBSTITUTED THIOPENECARBOXAMIDES AS IKK-BETA SERINE-, THREONINE-PROTEIN KINASE INHIBITORS
  申请人：Moffat David Festus Charles

  公开号：US20110046210A1

  公开（公告）日：2011-02-24

  Compounds of formula (IA) or (IB) are IKK inhibitors useful in the treatment of autoimmune and inflammatory diseases: wherein R 7 is hydrogen or optionally substituted (C 1 -C 6 )alkyl; A is an optionally substituted aryl or heteroaryl of 5-13 ring atoms; Z is a radical of formula R 1 C(R 2 )(R 3 )NH—Y-L 1 -X1-(CH 2 ) z — wherein R 1 is a carboxylic acid group (—COOH), or an ester group which is hydrolysable by one or more intracellular esterase enzymes to a carboxylic acid group; and R 2 and R 3 independently represent the side chain of a natural or non-natural alpha amino acid but neither of R 2 and R 3 is hydrogen, or R 2 and R 3 taken together with the carbon atom to which they are attached form a C 3 -C 7 cycloalkyl ring, and z, Y, L 1 and X 1 are as defined in the claims.

  式(I A)或( IB)的化合物是IKK抑制剂，可用于治疗自身免疫和炎症性疾病:其中R7是氢或可选地取代的(C1-C6)烷基; A是5-13个环原子的可选取代芳基或杂环基; Z是式R1C(R2)(R3)NH-Y-L1-X1-(CH2)z-的基团，其中R1是羧酸基(—COOH)，或者是通过一个或多个细胞内酯酶酶水解为羧酸基的酯基; R2和R3分别表示天然或非天然α-氨基酸的侧链，但R2和R3中没有一个是氢，或者R2和R3与它们连接的碳原子一起形成一个C3-C7环烷基环，z、Y、L1和X1如权利要求中所定义。