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- InChIKey: HJDRXEQUFWLOGJ-UHFFFAOYSA-N
- InChI=1S/C20H33N5O9/c1-11(27)22-14(10-26)18(31)24-13(9-16(28)29)17(30)23-12(5-2-3-7-21)19(32)25-8-4-6-15(25)20(33)34/h12-15,26H,2-10,21H2,1H3,(H,22,27)(H,23,30)(H,24,31)(
- 计算化学: 氢键受体数10.0氢键供体数7.0可旋转键数14.0
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专利信息
专利号:US-2004033532-A1
优先权日:2002-08-08
标题 :Use of three-dimensional crystal structure coordinates to design and synthesize domain-selective inhibitors for angiotensin-converting enzyme (ACE)
发明人:EHLERS MARIO R W; HOLMQUIST BARTON
摘要:It has now been discovered that the use of the three-dimensional crystal structure coordinates of angiotensin-converting enzyme (ACE) will enable the design and synthesis, by means of computational chemistry and structure-guided drug design, of inhibitors of ACE that are highly selective and specific for either the N domain or the C domain of the enzyme, for the treatment of diverse diseases. The invention also relates to methods and processes for the structure-guided design and synthesis of dual N- and C-domain ACE inhibitors, and inhibitors that operate by competitive, non-competitive, uncompetitive, and irreversible mechanisms.