Ligand id: 9494

Name: CYM-5541

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 46.34
Molecular weight 316.22
XLogP 4.6
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Jo E, Bhhatarai B, Repetto E, Guerrero M, Riley S, Brown SJ, Kohno Y, Roberts E, Schürer SC, Rosen H. (2012)
Novel selective allosteric and bitopic ligands for the S1P(3) receptor.
ACS Chem. Biol., 7 (12): 1975-83. [PMID:22971058]
2. Sanna MG, Vincent KP, Repetto E, Nguyen N, Brown SJ, Abgaryan L, Riley SW, Leaf NB, Cahalan SM, Kiosses WB et al.. (2016)
Bitopic Sphingosine 1-Phosphate Receptor 3 (S1P3) Antagonist Rescue from Complete Heart Block: Pharmacological and Genetic Evidence for Direct S1P3 Regulation of Mouse Cardiac Conduction.
Mol. Pharmacol., 89 (1): 176-86. [PMID:26494861]