CAS: 942918-07-2; 3-(4-(4-(2-(3-((Dimethylamino)Methyl)Phenyl)-1H-Pyrrolo[2,3-B]Pyridin-4-yl)-1-Ethyl-1H-Pyrazol-3-yl)Phenyl)-1,1-Dimethylurea

该化合物是一个合成有机化合物,具有复杂的分子结构,包括多种芳香环和功能组,如尿素和二甲基氨酸酯.该化合物通常被归类为小分子,可能表现出与药用化学有关的特点,特别是在药物开发方面.其结构表明与生物目标的潜在相互作用,可能影响与癌症或其他疾病有关的途径.二甲基氨基基生物组的存在可能提高它的溶性性和生物利用率,而各种芳香成分可能有助于其药性活动.同许多此类化合物一样,需要详细进行实验研究,包括对其药理学学学和毒性剖面进行评估.

英文名称3-(4-(4-(2-(3-((Dimethylamino)Methyl)Phenyl)-1H-Pyrrolo[2,3-B]Pyridin-4-yl)-1-Ethyl-1H-Pyrazol-3-yl)Phenyl)-1,1-Dimethylurea
中文名称N’-[4-[4-[2-[3-[(二甲基氨基)甲基]苯基]-1H-吡咯并[2,3-b]吡啶-4-基]-1-乙基-1H-吡唑-3-基]苯基]-N,N-二甲基脲
IUPAC名称3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-ethyl-1H-pyrazol-3-yl)phenyl)-1,1-dimethylurea
CAS编号942918-07-2
MFCD编号:MFCD22420815
FDA UNII编号:8VLB51V7HO
分子式:C30H33N7O
分子量:507.64
产品CID: 1992782
产品分类生物化工 → 抑制剂 → 细胞周期(Cell Cycle)

相似结构搜索
InChIKey: QTBWCSQGBMPECM-UHFFFAOYSA-N
InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/…
计算化学: 氢键受体数4.0氢键供体数2.0可旋转键数7.0

物理性质

密度1.21
pKa:13.17±0.40(预测)
PSA:82.08
LogP:6.0084
溶解性≥25.4 mg/mL In DMSO
外观形态类白色至淡黄色固体
储存条件储存在 -20°C
产品应用该化合物是AURORA B/C 具有潜在抗扰素活动的可逆,ATP竞争抑制器;它处于第一阶段临床调查;它表明AURRA A对AORRA B和AURA C的有选择性的有力抑制,导致在血清10中对脊髓H3磷酸化进行剂量依赖抑制,抑制肿瘤细胞在广泛的癌症细胞系列(中等EC50=8纳米)的扩散,诱发聚虫性并随后出现吸附;在体中,它显示出AURRO B特定亚基磷酸性有剂量依赖的抑制,并显示包括乳房,结肠,肺和白血在内的多种人类肿瘤脱氧模型的抗脉冲效力.

上下游产品

4-[3-(4-aminophenyl)-1-ethyl-1H-pyrazol-4-yl]-2-[3-(dimethylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine dimethyl amine N'-(4-{1-ethyl-4-[2-(3-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrazol-3-yl}phenyl)-N,N-dimethylurea

合成工艺路线路线简述

942918-99-2 = 942918-07-2
反应条件:1.1 Reagents: Sodium Triacetoxyborohydride Solvents: Tetrahydrofuran; 1 H,Rt1.2 Reagents: Sodium Carbonate,Sodium Hydroxide Solvents: Water; Basified
标题:Preparation Of Azaindoles As Aurora Kinase Inhibitors For The Treatment Of Cancer
参考文献:United States]

942919-53-1 + 7693-46-1 = 942918-07-2
反应条件:1.1 Solvents: Tetrahydrofuran; 1 H,Rt1.2 Solvents: Tetrahydrofuran; 1 H,Rt
标题:Discovery Of Gsk1070916,A Potent And Selective Inhibitor Of Aurora B/c Kinase
作者:Adams,Nicholas D.; Adams,Jerry L.; Burgess,Joelle L.; Chaudhari,Amita M.; Copeland,Robert A.; Et Al
参考文献:Journal Of Medicinal Chemistry 日期:2010 卷标:53(10) 页码:3973-4001

3-[4-[3-(4-氨基苯基)-1-乙基-1H-吡唑-4-基]-1H-吡咯并[2,3-B]吡啶-2-基]-N,N-二甲基苯甲胺以46的收率获得产物n'-[4-[4-[2-[3-[(二甲基氨基)甲基]苯基]-1H-吡咯并[2,3-B]吡啶-4-基]-1-乙基-1H-吡唑-3-基]苯基]-N,N-二甲基脲
参考文献:Azaindole Inhibitors Of Aurora Kinases
标题:Azaindole Inhibitors Of Aurora Kinases
摘要:本发明涉及一种由公式(i)表示的化合物及其药学上可接受的盐.本发明的化合物能够抑制极化子激酶,因此特别适用于治疗多种疾病,包括实体肿瘤癌和血液系统肿瘤.

海关参考信息

2902300000-甲苯
2912110000-甲醛
2924191000-二甲基甲酰胺
2933310010-吡啶
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专利信息

专利号:US-2017107577-A1
优先权日:2014-03-11
标题:Determining Cancer Aggressiveness, Prognosis and Responsiveness to Treatment
发明人：AL-EJEH FARES
权利人:THE COUNCIL OF THE QUEENSLAND INST OF MEDICAL RES
摘要:The invention provides methods of determining the aggressiveness, prognosis and response to therapy for particular cancers, which include comparing the expression levels of one or a plurality of differentially expressed genes from one or more 5 functional metagenes, including a Carbohydrate/Lipid Metabolism metagene, a Cell Signalling metagene, a Cellular Development metagene, a Cellular Growth metagene, a Chromosome Segregation metagene, a DNA Replication/Recombination metagene, an Immune system metagene, a Metabolic Disease metagene, a Nucleic Acid Metabolism metagene, a Post-Translational Modification metagene, a Protein 10 Synthesis/Modification metagene and a Multiple Networks metagene. The method disclosed herein may be particularly suitable as a companion diagnostic for cancer therapies.

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主要参考文献

1: Moy C, Oleykowski CA, Plant R, Greshock J, Jing J, Bachman K, Hardwicke MA, Wooster R, Degenhardt Y. High chromosome number in hematological cancer cell lines is a negative predictor of response to the inhibition of Aurora B and C by GSK1070916. J Transl Med. 2011 Jul 15;9:110. doi: 10.1186/1479-5876-9-110.
2: Zhang B, Li Y, Zhang H, Ai C. 3D-QSAR and Molecular Docking Studies on Derivatives of MK-0457, GSK1070916 and SNS-314 as Inhibitors against Aurora B Kinase. Int J Mol Sci. 2010 Nov 2;11(11):4326-47. doi: 10.3390/ijms11114326.
3: Adams ND, Adams JL, Burgess JL, Chaudhari AM, Copeland RA, Donatelli CA, Drewry DH, Fisher KE, Hamajima T, Hardwicke MA, Huffman WF, Koretke-Brown KK, Lai ZV, McDonald OB, Nakamura H, Newlander KA, Oleykowski CA, Parrish CA, Patrick DR, Plant R, Sarpong MA, Sasaki K, Schmidt SJ, Silva DJ, Sutton D, Tang J, Thompson CS, Tummino PJ, Wang JC, Xiang H, Yang J, Dhanak D. Discovery of GSK1070916, a potent and selective inhibitor of Aurora B/C kinase. J Med Chem. 2010 May 27;53(10):3973-4001. doi: 10.1021/jm901870q. doi: 10.1016/j.bmcl.2010.02.091. Epub 2010 Mar 1. doi: 10.1158/1535-7163.MCT-09-0041. Epub 2009 Jun 30. doi: 10.1042/BJ20090121.

合成参考文献

参考文献:10.1186/1479-5876-9-110
摘要:Moy C, Oleykowski CA, Plant R, Greshock J, Jing J, Bachman K, Hardwicke MA, Wooster R, Degenhardt Y. High Chromosome Number in hematological cancer cell lines is a Negative Predictor of Response to the inhibition of Aurora B and C by GSK1070916. Journal of Translational Medicine. 2011 Jul 15;9(1):110. doi: 10.1186/1479-5876-9-110.