atabecestat

Ligand id: 9963

Name: atabecestat

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 129.46
Molecular weight 367.09
XLogP 2.68
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
International Nonproprietary Names
INN number INN
10650 atabecestat
Synonyms
JNJ-54861911 | JNJ-54861911-AAA | RSC-385896
Comments
JNJ-54861911 was originally discovered at Shionogi in 2008 as a BACE1 inhibitor. This is now being developed by Janssen as atabecestat. The compound is orally active with good brain penetration and low P-gp substrate characteristic, which reflects in vivo Aβ reduction in brain and CSF for rat, monkey, and dog. However, serious elevations of liver enzymes were observed in the Phase 2b/3 study patients, causing the trial to be stopped in May 2018. The Phase 1 results were published in Sept 2018 [2].
Database Links
GtoPdb PubChem SID 374883850
PubChem CID 68254185
Search Google for chemical match using the InChIKey VLLFGVHGKLDDLW-SFHVURJKSA-N
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Search UniChem for chemical match using the InChIKey VLLFGVHGKLDDLW-SFHVURJKSA-N
Search UniChem for chemicals with the same backbone VLLFGVHGKLDDLW