example 2 [WO2013004676]

Ligand id: 7852

Name: example 2 [WO2013004676]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 105.67
Molecular weight 390.07
XLogP 3.17
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-[3-[(1S,7S)-5-amino-4-thia-6-azabicyclo[5.1.0]oct-5-en-7-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
Synonyms
entry 2 [PMID: 24900681] [1]
Comments
This compound is a BACE1 or BACE2 inhibitor, and is example 2 from patent WO2013004676 [2] (with 8 examples tested). Also published as patent review [1]. This is more potent against BACE2 even although the patent is focused on BACE1 for Alzheimer's disease (AD).
Database Links
ChEMBL Ligand CHEMBL2331712
GtoPdb PubChem SID 223366182
PubChem CID 71202307
Search Google for chemical match using the InChIKey COCAUCFPFHUGAA-MGNBDDOMSA-N
Search Google for chemicals with the same backbone COCAUCFPFHUGAA
Search UniChem for chemical match using the InChIKey COCAUCFPFHUGAA-MGNBDDOMSA-N
Search UniChem for chemicals with the same backbone COCAUCFPFHUGAA