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N-(4-哌啶基)-4-(2,6-二氯苄氨基)-1H-吡唑-3-羧胺盐酸盐 | 902135-91-5

N-(4-哌啶基)-4-(2,6-二氯苄氨基)-1H-吡唑-3-羧胺盐酸盐
AT7519 Hydrochloride
902135-91-5
C16H18Cl3N5O2
418.705420017242
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:N-(4-哌啶基)-4-(2,6-二氯苄氨基)-1H-吡唑-3-羧胺盐酸盐结构式
简介
AT7519 Hydrochloride 是一种有效的 CDK 抑制剂,对 CDK1,CDK2,CDK4-CDK6 以及 CDK9 的 IC50 值分别为 210,47,100,13,170 和 <10 nM。
名称和标识符
MDL MFCD14636428
InChIKey PAOFPNGYBWGKCO-UHFFFAOYSA-N
Inchi 1S/C16H17Cl2N5O2.ClH/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9;/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24);1H
SMILES Cl.O=C(C1C(NC(C2C(Cl)=CC=CC=2Cl)=O)=CNN=1)NC1CCNCC1
别名信息
- 中文别名 -
  • N-(4-哌啶基)-4-(2,6-二氯苯甲酰基氨基)-1H-吡唑-3-甲酰胺盐酸盐
  • Boc-(3S,4S,5S)-4-氨基-3-羟基-5-甲基庚酸二环己基铵盐
  • N-(4-哌啶基)-4-(2,6-二氯苄氨基)-1H-吡唑-3-羧胺盐酸盐
- 英文别名 -
  • AT 7519
  • N-(4-Piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H-pyrazole-3-carboxamide hydrochloride
  • AT 7519 Hydrochloride
  • 4-(2,6-Dichlorobenzoylamino)-1H-pyrazole-3-carboxylic Acid Piperidin-4-ylamide Monohydrochloride
  • 4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide,hydrochloride
  • AT-7519
  • AT7519 (Hydrochloride)
  • AT-7519 (hydrochloride)
  • AT7519 HCl
  • AT-7519 HCl
  • AT-7519(HCl)
  • AT7519.HCl
  • N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H-pyrazole-3-carboxamide Hcl
  • AT-7519 Hydrochloride
  • AT-7519M
  • QCR-194
  • AT7519 Hydrochloride
  • 4-(2,6-dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide hydrochloride
  • PubChem22417
  • AT7519(Hydrochloride)
  • C16H17Cl2N5O2.HCl
  • AT7519(HCL)
  • SYN1010
  • AOB2624
  • PAOFPNGYBWGKCO-UHFFFAOYSA-N
  • BCPP000382
  • BCP01950
  • s7808
  • 1H-Pyrazole-3-carboxamide, 4-[(2,6-dichlorobenzoyl)amino]-N-4-piperidinyl-, monohydrochloride (9CI)
  • 4-(2,6-Dichlorobenzoylamino)-1H-pyrazole-3-carboxylic acid piperidin-4-ylamide monohydrochloride
  • AT 7519 hydrochloride
物化性质
实验特性
LogP 3.70030
PSA 98.91000
计算特性
精确分子量 397.10700
氢键供体数量 5
氢键受体数量 4
可旋转化学键数量 4
重原子数量 26
复杂度 479
拓扑分子极性表面积 98.9
合成路线

合成路线:1 步

反应条件:
参考文献:
Identification of N-(4-Piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H-pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design
Wyatt, Paul G.; Woodhead, Andrew J.; Berdini, Valerio; Boulstridge, John A.; Carr, Maria G.; et al, Journal of Medicinal Chemistry, 2008, 51(16), 4986-4999
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