compound 16 [PMID: 23412139]

Ligand id: 8698

Name: compound 16 [PMID: 23412139]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 99.82
Molecular weight 372.08
XLogP 2.19
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(6S)-2-amino-6-[3-chloro-5-(5-prop-1-ynylpyridin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
Synonyms
0V6
Database Links
ChEMBL Ligand CHEMBL2151181
PubChem CID 66575082
RCSB PDB Ligand 0V6
Search Google for chemical match using the InChIKey IJYPXSRDUPWKPB-SFHVURJKSA-N
Search Google for chemicals with the same backbone IJYPXSRDUPWKPB
Search UniChem for chemical match using the InChIKey IJYPXSRDUPWKPB-SFHVURJKSA-N
Search UniChem for chemicals with the same backbone IJYPXSRDUPWKPB
SynPHARM 82636 (in complex with beta-secretase 1)
Comments
This lead BACE1 inhibitor from Merck comes from the same paper [1] that includes MK-8931.