Ligand id: 7399

Name: ibudilast

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 34.37
Molecular weight 230.14
XLogP 2.8
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Allcock RW, Blakli H, Jiang Z, Johnston KA, Morgan KM, Rosair GM, Iwase K, Kohno Y, Adams DR. (2011)
Phosphodiesterase inhibitors. Part 1: Synthesis and structure-activity relationships of pyrazolopyridine-pyridazinone PDE inhibitors developed from ibudilast.
Bioorg. Med. Chem. Lett., 21 (11): 3307-12. [PMID:21530250]
2. Cho Y, Crichlow GV, Vermeire JJ, Leng L, Du X, Hodsdon ME, Bucala R, Cappello M, Gross M, Gaeta F et al.. (2010)
Allosteric inhibition of macrophage migration inhibitory factor revealed by ibudilast.
Proc. Natl. Acad. Sci. U.S.A., 107 (25): 11313-8. [PMID:20534506]
3. Kodimuthali A, Jabaris SS, Pal M. (2008)
Recent advances on phosphodiesterase 4 inhibitors for the treatment of asthma and chronic obstructive pulmonary disease.
J. Med. Chem., 51 (18): 5471-89. [PMID:18686943]