X-ray structure, solution properties, and biological activity profile of vanadocene(IV) acetylacetonate complex, [VCp2(acac)](CF3SO3): a dual-function anti-cancer agent with anti-angiogenic and anti-mitotic properties

The structure of [V(eta (5)-C5H5)(2)(CH3C(O)CHC(O)CH3)](O3SCF3) (1) (= [VCp 2(acac)](O3SCF3)), a dual-function anti-cancer agent with anti-angiogenic a nd anti-mitotic properties, was determined by single-crystal X-ray diffract ion. The geometry is well described as a pseudo-tetrahedral like structure with the: centroids of the cyclopentadienyl rings and the two oxygen atoms of the acetylacetonate ring in the ancillary positions of the central vanad ium (IV) atom. The bisector of the V(acac) fragment deviates from the C-2 a xis of the ligand framework by only 4 degrees, compared to a deviation of 7 degrees for the V(acac) fragment in the tetramethylethano-bridged vanodoce ne acetyl acetonate complex. Crystal data for 1: space group, P2(1)/c; a = 7.5544(9) Angstrom, b = 14.936(2) Angstrom, c=16.193(2) Angstrom, beta = 10 2.901(2)degrees. V=1781.0(4) Angstrom (3): Z=4; R=0.0506 for 2310 reflectio ns with I > 2 sigma (I). This report also details the electron paramagnetic resonance, UV/Vis spectroscopy, electrochemical properties and the biologi cal activity profile of this potent anti-cancer agent. (C) 2001 Elsevier Sc ience B.V. All rights reserved.