Ligand id: 8199

Name: sonidegib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 63.69
Molecular weight 485.19
XLogP 7.32
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Pan S, Wu X, Jiang J, Gao W, Wan Y, Cheng D, Han D, Liu J, Englund NP, Wang Y et al.. (2010)
Discovery of NVP-LDE225, a Potent and Selective Smoothened Antagonist.
ACS Med Chem Lett, 1 (3): 130-4. [PMID:24900187]
2. Wang J, Mook Jr RA, Lu J, Gooden DM, Ribeiro A, Guo A, Barak LS, Lyerly HK, Chen W. (2012)
Identification of a novel Smoothened antagonist that potently suppresses Hedgehog signaling.
Bioorg. Med. Chem., 20 (22): 6751-7. [PMID:23063522]