Ligand id: 7337

Name: ELND006

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 74.44
Molecular weight 455.07
XLogP 5.3
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Hopkins CR. (2011)
ACS chemical neuroscience molecule spotlight on ELND006: another γ-secretase inhibitor fails in the clinic.
ACS Chem Neurosci, 2 (6): 279-80. [PMID:22778871]
2. Probst G, Aubele DL, Bowers S, Dressen D, Garofalo AW, Hom RK, Konradi AW, Marugg JL, Mattson MN, Neitzel ML et al.. (2013)
Discovery of (R)-4-cyclopropyl-7,8-difluoro-5-(4-(trifluoromethyl)phenylsulfonyl)-4,5-dihydro-1H-pyrazolo[4,3-c]quinoline (ELND006) and (R)-4-cyclopropyl-8-fluoro-5-(6-(trifluoromethyl)pyridin-3-ylsulfonyl)-4,5-dihydro-2H-pyrazolo[4,3-c]quinoline (ELND007): metabolically stable γ-secretase Inhibitors that selectively inhibit the production of amyloid-β over Notch.
J. Med. Chem., 56 (13): 5261-74. [PMID:23713656]