compound 6b [PMID: 22749870]

Ligand id: 8814

Name: compound 6b [PMID: 22749870]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 4
Rotatable bonds 9
Topological polar surface area 218.78
Molecular weight 425.05
XLogP 4.55
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Zhang Z, Kodumuru V, Sviridov S, Liu S, Chafeev M, Chowdhury S, Chakka N, Sun J, Gauthier SJ, Mattice M et al.. (2012)
Discovery of benzylisothioureas as potent divalent metal transporter 1 (DMT1) inhibitors.
Bioorg. Med. Chem. Lett., 22 (15): 5108-13. [PMID:22749870]