Ligand id: 6380

Name: dabigatran

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 4
Rotatable bonds 10
Topological polar surface area 150.22
Molecular weight 471.2
XLogP 3.36
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Hauel NH, Nar H, Priepke H, Ries U, Stassen JM, Wienen W. (2002)
Structure-based design of novel potent nonpeptide thrombin inhibitors.
J. Med. Chem., 45 (9): 1757-66. [PMID:11960487]
2. Schiele F, van Ryn J, Canada K, Newsome C, Sepulveda E, Park J, Nar H, Litzenburger T. (2013)
A specific antidote for dabigatran: functional and structural characterization.
Blood, 121 (18): 3554-62. [PMID:23476049]