CAS: 908115-27-5; Trans-4-((2-Carbamoyl-5-(6,6-Dimethyl-4-Oxo-3-(Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazol-1-yl)Phenyl)Amino)Cyclohexyl 2-Aminoacetate
- 英文名称Trans-4-((2-Carbamoyl-5-(6,6-Dimethyl-4-Oxo-3-(Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazol-1-yl)Phenyl)Amino)Cyclohexyl 2-Aminoacetate
- 中文名称甘氨酸反式-4-[[2-(氨基羰基)-5-[4,5,6,7-四氢-6,6-二甲基-4-氧代-3-(三氟甲基)-1H-吲唑-1-基]苯基]氨基]环己酯
- IUPAC名称(1r,4r)-4-((2-carbamoyl-5-(6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)phenyl)amino)cyclohexyl glycinate
- 其它别名(1R,4R)-4-((2-Carbamoyl-5-(6,6-Dimethyl-4-Oxo-3-(Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazol-1-yl)Phenyl)Amino)Cyclohexyl Glycinate; Ethyl Cyanoacetate [hsdb]; Acetal Resin; Glycine Trans-4-((2-(Aminoc
- CAS编号908115-27-5
- MFCD编号:MFCD20526334
- FDA UNII编号:BF52J69Q8T
- 分子式:C25H30F3N5O4分子量:521.54
- 产品CID: 1941816
- 同类组份化合物CAS908115-27-5 (free base)1173111-67-5 (mesylate)
- 产品分类生物化工 → 抑制剂 → 细胞骨架(Cytoskeletal Signaling)
物理性质
- 熔点298-299 °C
- 沸点646.5±55.0 °C at 760 mmHg
- 闪点344.8±31.5 °C
- 密度1.5±0.1 g/cm3
- pKa:15.07±0.50(预测)
- PSA:143.32
- LogP:3.38
- 折射率1.637
- 蒸汽压0.0±1.9 mmHg at 25°C
- 溶解性≥23.85 mg/mL In DMSO With Gentle Warming; Insoluble In H2O; Insoluble In Etoh
- 外观形态白色至类白色固体
- 储存条件储存在 -20°C
- 产品应用该化合物用于药理活动和治疗性治疗性乳腺癌药物目标的治疗性使用,以进行多级比较虚拟筛查,确定新型的HSP90抑制剂.
合成工艺路线路线简述
- 1410111-76-0 = 908115-27-5
反应条件:1.1 Reagents: Methanesulfonic Acid Solvents: Acetic Acid; 15 Min,Rt; 40 Min,Rt -> 65 °C; 3 H,65 °C; 55 Min,65 °C -> 50 °C
标题:Process Development And Scale-Up Of An Hsp90 Inhibitor
作者:Duan,Shengquan; Venkatraman,Sripathy; Hong,Xuechuan; Huang,Kenneth; Ulysse,Luckner; Et Al
参考文献:Organic Process Research & Development 日期:2012 卷标:16(11) 页码:1787-1793]
908112-43-6 + 4530-20-5 = 908115-27-5
反应条件:1.1 Reagents: 1-Ethyl-3-(3′-Dimethylaminopropyl)Carbodiimide Hydrochloride Catalysts: 4-(Dimethylamino)Pyridine Solvents: Dichloromethane; Overnight,Rt1.2 Reagents: Trifluoroacetic Acid Solvents: Dichloromethane; Rt -> 0 °C; 10 Min,0 °C; 10 Min,0 °C; 90 Min,Rt1.3 Reagents: Methanesulfonic Acid; 90 Min,Rt
标题:Discovery Of Novel 2-Aminobenzamide Inhibitors Of Heat Shock Protein 90 As Potent,Selective And Orally Active Antitumor Agents
作者:Huang,Kenneth H.; Veal,James M.; Fadden,R. Patrick; Rice,John W.; Eaves,Jeron; Et Al
参考文献:Journal Of Medicinal Chemistry 日期:2009 卷标:52(14) 页码:4288-4305
📜以80的收率获得产物化合物pf04929113
参考文献:Org. Process Res. Dev. 2012,16,1787-1793
标题:Org. Process Res. Dev. 2012,16,1787-1793
海关参考信息
- 2905122000-异丙醇
2909110000-乙醚
2912110000-甲醛
2912120000-乙醛 - 💡 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
供应商参考报价(招募中)
品牌试剂参考报价(招募中)
📌 第三方产品分析报告
主要参考文献
1: Srivastava RK, Muzaffar S, Khan J, Crossman DK, Agarwal A, Athar M. HSP90, a Common Therapeutic Target for Suppressing Skin Injury Caused by Exposure to Chemically Diverse Classes of Blistering Agents. J Pharmacol Exp Ther. 2024 Jan 17;388(2):546-559. doi: 10.1124/jpet.123.001795.
2: Oikonomou A, Valsecchi L, Quadri M, Watrin T, Scharov K, Procopio S, Tu JW, Vogt M, Savino AM, Silvestri D, Valsecchi MG, Biondi A, Borkhardt A, Bhatia S, Cazzaniga G, Fazio G, Bardini M, Palmi C. High-throughput screening as a drug repurposing strategy for poor outcome subgroups of pediatric B-cell precursor Acute Lymphoblastic Leukemia. Biochem Pharmacol. 2023 Nov;217:115809. doi: 10.1016/j.bcp.2023.115809. Epub 2023 Sep 17. 24(12):103412. doi: 10.1016/j.isci.2021.103412. Epub 2021 Nov 10.
4: Gutierrez M, Guo R, Giaccone G, Liu SV, Hao Z, Hilton C, Hinson JM Jr, Kris MG, Orlemans EO, Drilon A. Phase 1 multicenter study of the HSP90 inhibitor SNX-5422 plus carboplatin and paclitaxel in patients with lung cancers. Lung Cancer. 2021 Dec;162:23-28. doi: 10.1016/j.lungcan.2021.10.001. Epub 2021 Oct 8.
合成参考文献
参考文献:10.1007/128_2011_181
摘要:Roughley S, Wright L, Brough P, Massey A, Hubbard RE. Hsp90 inhibitors and drugs from fragment and virtual screening. Top Curr Chem. 2012;317():61–82. doi: 10.1007/128_2011_181.
摘要:S55 | ZINC15PHARMA | Pharmaceuticals from ZINC15 | DOI:10.5281/zenodo.3247749
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