CAS: 354813-19-7; N-(1-((Cyanomethyl)Carbamoyl)Cyclohexyl)-4-(4-Propylpiperazin-1-yl)Benzamide
该化合物是其特定的分子结构,使其能够有效地与Cathepsin K. Balicatib的活性场所结合,因为已经研究过该化合物的药用动力特性,包括吸收,分布,代谢和排泄,这对于确定其临床环境中的功效和安全性能至关重要.此外,其潜在副作用和与其他药物的相互作用是其治疗用途中的重要考虑因素.
- 英文名称N-(1-((Cyanomethyl)Carbamoyl)Cyclohexyl)-4-(4-Propylpiperazin-1-yl)Benzamide
- 中文名称巴利卡替
- IUPAC名称N-(1-((cyanomethyl)carbamoyl)cyclohexyl)-4-(4-propylpiperazin-1-yl)benzamide
- CAS编号354813-19-7
- MFCD编号:MFCD19443790
- EINECS号:967-672-3
- FDA UNII编号:E00MVC7O57
- 分子式:C23H33N5O2
- 分子量:411.55
- 产品CID: 1362600
- 产品分类生物化工 → 生化试剂 → 激动剂抑制剂
物理性质
- 沸点687.4±55.0 °C(预测)
- 闪点369.5±31.5 °C
- 密度1.19±0.1 g/cm3(预测)
- pKa:13.23±0.20(预测)
- LogP:2.8
- 溶解性DMSO:52.04(Max Conc. mg/mL);126.45(Max Conc. Mm) DMF:25.0(Max Conc. mg/mL);60.75(Max Conc. Mm) DMF:Pbs (Ph 7.2) (1:1):0.5(Max Conc. mg/mL);1.21(Max Conc. Mm) Ethanol:1.75(Max Conc. mg/mL);4.25(Max Conc. Mm)
- 外观形态白色至类白色结晶性固体
- 储存条件储存在 -20°C
- 产品应用该化合物是一种有选择性的强效抑制剂,可抑制骨质激素酶内膜K.
MSDS等安全信息
合成工艺路线路线简述
1-氨基-N-(氰基甲基)环己烷甲酰胺,4-[4-(1-Propyl)-Piperazin-1-Yl]-Benzoic Acid Hydrochlorid置于1-羟基苯并三唑,三乙胺体系中,用 乙醚,水,Sodium Carbonate,N,N-二甲基甲酰胺 用作溶剂,化学反应生成巴利卡替
参考文献:Dipeptide Nitrile Cathepsin K Inhibitors
标题:Dipeptide Nitrile Cathepsin K Inhibitors
摘要:提供了公式i的二肽基腈基cathepsin K抑制剂,以及其药用可接受的盐或酯.其中r1和r2独立地是h或c1-C7较低的烷基,或者r1和r2与它们附着的碳原子一起形成一个c3-C8环烷基环,Het是一个可选择地取代的含氮杂环取代基,可用于治疗或预防与cathepsin K有关的疾病或医疗状况.
海关参考信息
- 2912110000-甲醛
2912120000-乙醛
2912210000-苯甲醛
2921211000-乙二胺 - 💡 提示：海关信息按照顺序优先匹配，如需确认的海关信息，请参考相关资料。
- 详情请参考：📖 海关编码查询和海关进出口税则
专利信息
专利号:WO-2010039913-A1
优先权日:2008-10-01
标 题 :Calcilytic compounds
发明人：DEMARTINO MICHAEL P; JEONG JAE U; MARQUIS ROBERT W JR; RAMANJULU JOSHI M
权利人:GLAXOSMITHKLINE LLC; DEMARTINO MICHAEL P; JEONG JAE U; MARQUIS ROBERT W JR; RAMANJULU JOSHI M
摘要:Novel calcilytic compounds, pharmaceutical compositions, methods of synthesis and methods of using them are provided.
专利号:WO-2010039922-A1
优先权日:2008-10-03
标 题:Calcilytic compounds
发明人：CASILLAS LINDA N; CHARNLEY ADAM KENNETH; DEMARTINO MICHAEL P; DONG XIAOYANG; HARRIS PHILIP ANTHONY; MARQUIS ROBERT W JR; RAMANJULU JOSHI M; TROUT ROBERT
权利人:GLAXOSMITHKLINE LLC; CASILLAS LINDA N; CHARNLEY ADAM KENNETH; DEMARTINO MICHAEL P; DONG XIAOYANG; HARRIS PHILIP ANTHONY; MARQUIS ROBERT W JR; RAMANJULU JOSHI M; TROUT ROBERT
摘要:Novel calcilytic compounds, pharmaceutical compositions, methods of synthesis and methods of using them are provided.
专利号:WO-2010065383-A1
优先权日:2008-11-25
标 题 :Calcilytic compounds
发明人：CASILLAS LINDA N; CHARNLEY ADAM KENNETH; HARRIS PHILIP ANTHONY; JEONG JAE U; MARQUIS ROBERT W; RAMANJULU JOSHI M; TROUT ROBERT
权利人:GLAXOSMITHKLINE LLC; CASILLAS LINDA N; CHARNLEY ADAM KENNETH; HARRIS PHILIP ANTHONY; JEONG JAE U; MARQUIS ROBERT W; RAMANJULU JOSHI M; TROUT ROBERT
摘要:Novel calcilytic compounds, pharmaceutical compositions, methods of synthesis and methods of using them are provided.
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主要参考文献
1: Jerome C, Missbach M, Gamse R. Balicatib, a cathepsin K inhibitor, stimulates periosteal bone formation in monkeys. Osteoporos Int. 2012 Jan;23(1):339-49. doi: 10.1007/s00198-011-1593-2. Epub 2011 Mar 5. 22(12):3001-11. doi: 10.1007/s00198-011-1529-x. Epub 2011 Feb 10. 59(1):125-9. doi: 10.1016/j.jaad.2008.03.009. Epub 2008 Apr 14. 66(3):e89-96. doi: 10.1016/j.jaad.2010.11.033. Epub 2011 May 14. 32(5):561-573. doi: 10.1080/13543776.2022.2040480. Epub 2022 Mar 10. 165(3-4):65-70. German. doi: 10.1007/s10354-014-0336-3. Epub 2015 Jan 9. 10(11):2864. doi: 10.3390/cells10112864.
8: Stone JA, McCrea JB, Witter R, Zajic S, Stoch SA. Clinical and translational pharmacology of the cathepsin K inhibitor odanacatib studied for osteoporosis. Br J Clin Pharmacol. 2019 Jun;85(6):1072-1083. doi: 10.1111/bcp.13869. Epub 2019 Mar 18.
9: Duong le T, Leung AT, Langdahl B. Cathepsin K Inhibition: A New Mechanism for the Treatment of Osteoporosis. Calcif Tissue Int. 2016 Apr;98(4):381-97. doi: 10.1007/s00223-015-0051-0. Epub 2015 Sep 3. 48(1):105-116. doi: 10.1007/s11033-020-05951-0. Epub 2020 Dec 8. 390(9):941-8. doi: 10.1515/BC.2009.092. 474(5):851-864. doi: 10.1042/BCJ20160985. 13(4):387-403. doi: 10.2174/138161207780162962. 73(1):147-56. doi: 10.1124/mol.107.039511. Epub 2007 Oct 16. 2(3):218-22. doi: 10.1097/SPC.0b013e32830baea9. 48(24):7535-43. doi: 10.1021/jm0504961. 18(3):923-8. doi: 10.1016/j.bmcl.2007.12.047. Epub 2008 Jan 15. 73(7):726-32. doi: 10.1002/jemt.20813.
合成参考文献
参考文献:10.1016/j.jaad.2008.03.009
摘要:Peroni A, Zini A, Braga V, Colato C, Adami S, Girolomoni G. Drug-induced morphea: Report of a case induced by balicatib and review of the literature. Journal of the American Academy of Dermatology. 2008 Jul;59(1):125–9. doi: 10.1016/j.jaad.2008.03.009.
参考文献:10.1002/jemt.20813
摘要:Chappard D, Libouban H, Mindeholm L, Baslé MF, Legrand E, Audran M. The cathepsin K inhibitor AAE581 induces morphological changes in osteoclasts of treated patients. Microscopy Res & Technique. 2010 Jun 22;73(7):726–32. doi: 10.1002/jemt.20813.
摘要:S55 | ZINC15PHARMA | Pharmaceuticals from ZINC15 | DOI:10.5281/zenodo.3247749
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