compound 3 [Tuttle et al., 2013]

Ligand id: 8815

Name: compound 3 [Tuttle et al., 2013]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 75.79
Molecular weight 270.1
XLogP 3.29
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

References
1. Tuttle JB, Anderson M, Bechle BM, Campbell BM, Chang C, Dounay AB, Evrard E, Fonseca KR, Gan X, Ghosh S et al.. (2013)
Structure-Based Design of Irreversible Human KAT II Inhibitors: Discovery of New Potency-Enhancing Interactions.
ACS Med Chem Lett.2: 37-40.