Synthesis, antitumor evaluation and 3D-QSAR studies of [1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine derivatives.

A series of [1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine derivatives have been synthesized and their structures were confirmed by single-crystal X-ray diffraction. Compared to some reported structures of 1,6-dihydro-1,2,4,5-tetrazine, these compounds can't be considered as having homoaromaticity. Their antiproliferative activities were evaluated against MCF-7, Bewo and HL-60 cells in vitro. Two compounds were highly effective against MCF-7, Bewo and HL-60 cells with IC50 values in 0.63-13.12µM. Three-dimensional quantitative structure-activity relationship (3D-QSAR) studies of comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were carried out on 51 [1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine derivatives with antiproliferative activity against MCF-7 cell. Models with good predictive abilities were generated with the cross validated q(2) values for CoMFA and CoMSIA being 0.716 and 0.723, respectively. Conventional r(2) values were 0.985 and 0.976, respectively. The results provide the tool for guiding the design and synthesis of novel and more potent tetrazine derivatives.

A new sesquiterpene lactone from Salvia plebeia.

A new eudesmanolide, 1α-acetoxy-8α,9ß-dihydroxy-2-oxo-eudesman-3,7(11)-dien-8,12-olide (2), together with a known eudesmanolide, 1α-acetoxy-8α-hydroxy-2-oxo-eudesman-3,7(11)-dien-8,12-olide (1), and a known flavone, 4',5,7-trihydroxy-6-methoxyflavone (3), was isolated from the plant of Salvia plebeia. Three compounds were structurally elucidated by spectroscopic and chemical methods.

(5S)-5-Methyl-3-phenyl-2-sulfanyl-idene-1,3-thia-zolidin-4-one.

In the title mol-ecule, C(10)H(9)NOS(2), the 2-sulfanyl-idene-thia-zolidin-4-one mean plane and phenyl ring form a dihedral angle of 81.7 (1)°. In the crystal, C-H⋯π inter-actions link mol-ecules into helical chains in [010].