Ligand id: 4055

Name: AC55649

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 37.3
Molecular weight 310.19
XLogP 10.2
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Lund BW, Knapp AE, Piu F, Gauthier NK, Begtrup M, Hacksell U, Olsson R. (2009)
Design, synthesis, and structure-activity analysis of isoform-selective retinoic acid receptor beta ligands.
J. Med. Chem., 52 (6): 1540-5. [PMID:19239230]
2. Lund BW, Piu F, Gauthier NK, Eeg A, Currier E, Sherbukhin V, Brann MR, Hacksell U, Olsson R. (2005)
Discovery of a potent, orally available, and isoform-selective retinoic acid beta2 receptor agonist.
J. Med. Chem., 48 (24): 7517-9. [PMID:16302793]