compound 2 [PMID: 22911925]

Ligand id: 6950

Name: compound 2 [PMID: 22911925]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 13
Topological polar surface area 133.84
Molecular weight 592.31
XLogP 6.41
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

1. Dineen TA, Weiss MM, Williamson T, Acton P, Babu-Khan S, Bartberger MD, Brown J, Chen K, Cheng Y, Citron M et al.. (2012)
Design and synthesis of potent, orally efficacious hydroxyethylamine derived β-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors.
J. Med. Chem., 55 (21): 9025-44. [PMID:22468684]
2. Wood S, Wen PH, Zhang J, Zhu L, Luo Y, Babu-Khan S, Chen K, Pham R, Esmay J, Dineen TA et al.. (2012)
Establishing the relationship between in vitro potency, pharmacokinetic, and pharmacodynamic parameters in a series of orally available, hydroxyethylamine-derived β-secretase inhibitors.
J. Pharmacol. Exp. Ther., 343 (2): 460-7. [PMID:22911925]