Synthesis, Anticancer Assessment, and Molecular Docking of Novel Chalcone-Thienopyrimidine Derivatives in HepG2 and MCF-7 Cell Lines
Table 5
Physicochemical properties and DLSs of compounds 3a-g, DRO, and venetoclax.
Comp.
Physicochemical properties
Lipinski’s rule
MW
MV
mlogP
NorO
HA
HD
Obey
Comments
3a
695.20
683.62
2.95
15
8
1
No
2 violations: ,
3b
750.84
764.06
1.59
18
11
1
No
2 violations: ,
3c
705.76
694.58
1.74
16
10
1
No
2 violations: ,
3d
690.76
720.46
1.15
16
10
1
No
2 violations: ,
3e
664.75
672.18
1.61
14
9
2
No
2 violations: ,
3f
645.68
650.41
1.55
14
9
1
No
2 violations: ,
3g
689.80
692.96
1.85
13
9
2
No
2 violations: ,
DRO
576.09
559.71
4.76
8
4
1
No
2 violations: ,
LBM
868.44
854.36
2.95
14
9
3
No
2 violations: ,
MW: molecular weight (Da); MV: molecular volume (Å3); mlogP: logP calculated using the topological method implemented from Moriguchi et al. [86]; NorO: number of rotatable bonds; LBM: venetoclax.
