compound 31 [PMID: 24809814]

Ligand id: 8465

Name: compound 31 [PMID: 24809814]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 68.94
Molecular weight 454.17
XLogP 6.81
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Weiler S, Braendlin N, Beerli C, Bergsdorf C, Schubart A, Srinivas H, Oberhauser B, Billich A. (2014)
Orally active 7-substituted (4-benzylphthalazin-1-yl)-2-methylpiperazin-1-yl]nicotinonitriles as active-site inhibitors of sphingosine 1-phosphate lyase for the treatment of multiple sclerosis.
J. Med. Chem., 57 (12): 5074-84. [PMID:24809814]