CAS: 1403783-31-2; 4-((1-Butyl-3-Phenylureido)Methyl)-N-Hydroxybenzamide

该化合物是一个小分子抑制剂,主要以其在针对酶丙酮脱乙基酶6(HDA6)方面的作用而闻名.该化合物具有潜在的治疗用途,特别是在癌症治疗和...

英文名称4-((1-Butyl-3-Phenylureido)Methyl)-N-Hydroxybenzamide
中文名称4-[[丁基[(苯基氨基)羰基]氨基]甲基]-N-羟基苯甲酰胺
IUPAC名称4-((1-butyl-3-phenylureido)methyl)-N-hydroxybenzamide
CAS编号1403783-31-2
MFCD编号:MFCD28099804
分子式:C19H23N3O3分子量:341.41
产品CID: 623548
产品分类Chemistry → Organic Building Blocks → Benzene Compounds | Inhibitors/Agonists → Epigenetics → HDAC

相似结构搜索
InChIKey: JZWXMCPARMXZQV-UHFFFAOYSA-N
InChI=1S/C19H23N3O3/c1-2-3-13-22(19(24)20-17-7-5-4-6-8-17)14-15-9-11-16(12-10-15)18(23)21-25/h4-12,25H,2-3,13-14H2,1H3,(H,20,24)(H,21,23)
计算化学: 氢键受体数3.0氢键供体数3.0可旋转键数7.0

物理性质

密度1.228±0.06 g/cm3
pKa:8.95±0.10(预测)
PSA:85.16
LogP:2.37
折射率1.622
溶解性Insoluble In H2O; ≥16.3 mg/mL In DMSO; ≥9.3 mg/mL 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作研究多种间皮瘤(MM).

上下游产品

methyl 4-((1-butyl-3-phenylureido)methyl)benzoate methyl 4-formylbenzoate methyl 4-((butylamino)methyl)benzoate

合成工艺路线路线简述

海关参考信息

2912110000-甲醛
2912210000-苯甲醛
2924191000-二甲基甲酰胺
2901100000-饱和无环烃
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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:US-11059815-B2
优先权日:2018-07-23
标题:Synthesis of small molecule histone deacetylase 6 degraders, compounds formed thereby, and pharmaceutical compositions containing them
发明人：TANG WEIPING; Yang Ka; WU HAO; ZHANG ZHONGRUI
权利人:WISCONSIN ALUMNI RES FOUND
摘要:Histone deacetylase (â€œHDACâ€?)-selective inhibitors covalently bonded to a linker covalently bonded to an E3 ubiquitin ligase ligand, and salts thereof; pharmaceutical compositions containing them; methods of using the composition to inhibit neoplastic cell growth in mammals, including humans.

专利号:US-2020190079-A1
优先权日:2018-07-23
标题 :Synthesis of small molecule histone deacetylase 6 degraders, compounds formed thereby, and pharmaceutical compositions containing them

专利号:US-2020022966-A1
优先权日:2018-07-23
标题 :Synthesis of small molecule histone deacetylase 6 degraders, compounds formed thereby, and pharmaceutical compositions containing them

专利号:US-2023310400-A9
优先权日:2018-07-23
标题 :Synthesis of small molecule histone deacetylase 6 degraders, compounds formed thereby, and pharmaceutical compositions containing them

其他信息查阅

供应商参考报价(招募中)

品牌试剂参考报价(招募中)

实用工具

📌 第三方产品分析报告

✅ COA系统入驻 | 共享模式

主要参考文献

1: Bergman JA, Woan K, Perez-Villarroel P, Villagra A, Sotomayor EM, Kozikowski AP. Selective histone deacetylase 6 inhibitors bearing substituted urea linkers inhibit melanoma cell growth. J Med Chem. 2012 Nov 26;55(22):9891-9. doi: 10.1021/jm301098e. Epub 2012 Oct 23.

合成参考文献

参考文献:10.1021/acs.jmedchem.9b01888
摘要:Reßing N, Sönnichsen M, Osko JD, Schöler A, Schliehe-Diecks J, Skerhut A, Borkhardt A, Hauer J, Kassack MU, Christianson DW, Bhatia S, Hansen FK. Multicomponent Synthesis, Binding Mode, and Structure–Activity Relationship of Selective Histone Deacetylase 6 (HDAC6) Inhibitors with Bifurcated Capping Groups. J. Med. Chem. 2020 Aug 17;63(18):10339–51. doi: 10.1021/acs.jmedchem.9b01888.
参考文献:10.1093/nar/gkab645
摘要:Zhao T, Li Q, Zhou C, Lv X, Liu H, Tu T, Tang N, Cheng Y, Liu X, Liu C, Zhao J, Song Z, Wang H, Li J, Gu F. Small-molecule compounds boost genome-editing efficiency of cytosine base editor. Nucleic Acids Res. 2021 Sep 07;49(15):8974–86.