5-(4-((2-oxo-2,3-dihydrobenzo[d]oxazol-6-yl)sulfonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)thiophene-2-carbonitrile | 1401774-49-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶唑类
• 英文名称: 5-(4-((2-oxo-2,3-dihydrobenzo[d]oxazol-6-yl)sulfonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)thiophene-2-carbonitrile
• 英文别名: 5-[4-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile
• CAS: 1401774-49-9
• 化学式: C₂₀H₁₃N₃O₅S₂
• 分子量: 439.472
• InChiKey: LTKSRSYPSYTWHN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  30
• 可旋转键数：
  3
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  145
• 氢给体数：
  1
• 氢受体数：
  8

文献信息

• [EN] BICYCLIC 2,3-DIHYRDOBENZAZINE COMPOUNDS FOR USE IN THERAPY<br/>[FR] COMPOSÉS BICYCLIQUES DE 2,3-DIHYDROBENZAZINE DESTINÉS À UNE UTILISATION THÉRAPEUTIQUE
  申请人：ELARA PHARMACEUTICALS GMBH

  公开号：WO2012130306A1

  公开（公告）日：2012-10-04

  The present invention provides novel 2,3-dihydrobenzazine compounds of formula (I) and to their salts. The compounds inhibit cell proliferation and cell division and they also inhibit the activation of Hypoxia Inducible Factor (HIF)-mediated transcription and signaling under hypoxic conditions (I) wherein X is O or S(=O)n; n is 0, 1 or 2; R1 is an optionally substituted C-bound bicyclyl comprising a first ring which is a benzene ring or a 5- or 6-membered heteroaromatic ring having either 1, 2 or 3 nitrogen atoms as heteroatom ring members or 1 oxygen or 1 sulfur atom and 0, 1 or 2 nitrogen atoms as heteroatom ring members, and a second ring, which is fused to the first ring, where the second ring is a 5-, 6- or 7-membered carbocyclic ring or a 5-, 6- or 7-membered heterocyclic ring having 1, 2 or 3 heteroatom ring members selected from oxygen, sulfur and nitrogen, where sulfur atoms, if present, may be present as S, S(O) or S(O)2 and where the saturated or unsaturated carbocyclic or heterocyclic second ring may also have 1 or 2 carbonyl groups or thiocarbonyl groups as ring members; R2 is an optionally substituted aromatic radical selected from phenyl, C-bound mono- cyclic 5- or 6-membered heteroaryl or C-bound bicyclyl comprising a first ring which is a benzene ring or a 5- or 6-membered heteroaromatic ring and a second ring, which is fused to the first ring, where the second ring is a 5-, 6- or 7-membered carbocyclic ring or a 5-, 6- or 7-membered heterocyclic ring.

  本发明提供了式（I）的新型2,3-二氢苯并嗪化合物及其盐。该化合物抑制细胞增殖和细胞分裂，并抑制缺氧条件下缺氧诱导因子（HIF）介导的转录和信号的激活。（I）其中X为O或S（=O）n; n为0，1或2; R1为一个可选取代的C-连接的双环，包括第一个环，该环为苯环或具有1,2或3个氮原子作为杂环原子环成员或1个氧原子或1个硫原子和0,1或2个氮原子作为杂环原子环成员的5-或6-成员杂环环，并且第二个环与第一个环融合，其中第二个环为5-,6-或7-成员碳环或5-,6-或7-成员杂环，具有1,2或3个氧、硫和氮中的杂环环成员，其中硫原子如果存在，则可以存在为S，S（O）或S（O）2，并且饱和或不饱和的碳环或杂环第二环也可以具有1或2个羰基基团或硫代羰基基团作为环成员; R2为一个可选取代的芳基，选自苯基，C-连接的单环5-或6-成员杂芳基或包括第一个环的C-连接的双环，该环为苯环或5-或6-成员杂芳环，并且第二个环与第一个环融合，其中第二个环为5-,6-或7-成员碳环或5-,6-或7-成员杂环。