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]
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
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).