α-Cyano-N-(2,5-dibromophenyl)-β-hydroxybut-2-enamide
α-Cyano-N-(2,5-dibromophenyl)-β-hydroxybut-2-enamide
复制标题
α-氰基-N-(2,5-二溴苯基)-β-羟基丁-2-烯酰胺
DOI：
10.1107/s0108270199005727
复制
发表时间：
1999
期刊：
影响因子：
--
通讯作者：
Uckun Fm
中科院分区：
文献类型：
--
作者：
S. Ghosh;Uckun Fm
标题化合物C 11 H 8 Br 2 N 2 O 2 (LFM-A13)是第一个报道的BTK特异性酪氨酸激酶抑制剂，也是第一个针对BTK（布鲁顿氏酪氨酸激酶）的抗白血病药物。晶体结构表明，在羟基和酰胺羰基之间形成的分子内氢键的帮助下，该分子采用近似平面的构象。苯环与由N-C-C=C-CH 3 基团限定的平面之间的二面角为8.2(6)°。晶体堆积显示在中心对称相关分子的羟基和酰胺羰基-O原子之间存在额外的弱分子间氢键。
The title compound, C 11 H 8 Br 2 N 2 O 2 (LFM-A13), is the first reported BTK-specific tyrosine kinase inhibitor and the first antileukemic agent targeting BTK (Bruton's tyrosine kinase). The crystal structure showed that the molecule adopts an approximately planar conformation aided by an intramolecular hydrogen bond formed between the hydroxyl group and the amide carbonyl group. The dihedral angle between the phenyl ring and the plane defined by the N-C-C=C-CH 3 group is 8.2 (6)°. The crystal packing shows an additional weak intermolecular hydrogen bond between the hydroxyl group and the amide carbonyl-O atom of the centrosymmetrically related molecule.