An inhibitor of Janus kinase 3:4-(4-hydroxyphenylamino)-6, 7-dimethoxyquinazolin-1-ium chloride methanol solvate

Acta Crystallogr C. 2000 Oct:56 ( Pt 10):1282-3. doi: 10.1107/s0108270100007496.

Abstract

The crystal structure of the title compound, C(16)H(16)N(3)O(3)(+). Cl(-).CH(4)O (WHI-P131, an inhibitor of Janus kinase 3), contains four hydrogen bonds. There are two hydrogen bonds within the asymmetric unit, i.e. interactions between WHI-P131 OH and Cl(-), and between methanol and Cl(-). There is a third interaction between WHI-P131 NH and Cl(-) (related by a 2(1) screw) and a fourth between WHI-P131 NH and methanol (related by an n-glide). The hydrogen-bond pattern for these interactions can be described by the first-level hydrogen-bond graph-set notation D(1)(1)(2)D(1)(1)(2)D(1)(1)(2)D(1)(1)(2). The second-level graph-set notation (for combinations of two hydrogen bonds) was determined to be D(1)(2)(3)D(1)(2)(3)D(2)(2)(4)D(2)(2)(9)D(2)(2)(14)C(1)(2)(9).

MeSH terms

  • Crystallography, X-Ray
  • Enzyme Inhibitors / chemistry*
  • Hydrogen Bonding
  • Isoenzymes / antagonists & inhibitors
  • Janus Kinase 3
  • Models, Molecular
  • Molecular Conformation
  • Protein-Tyrosine Kinases / antagonists & inhibitors*
  • Quinazolines / chemistry*

Substances

  • 4-(4-hydroxyphenylamino)-6,7-dimethoxyquinazoline
  • Enzyme Inhibitors
  • Isoenzymes
  • Quinazolines
  • Protein-Tyrosine Kinases
  • Janus Kinase 3