JNJ-63533054

Ligand id: 8766

Name: JNJ-63533054

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 58.2
Molecular weight 316.1
XLogP 3.46
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
3-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide
Synonyms
compound 7c [PMID: 26396690] | JNJ63533054
Comments
JNJ-63533054 is a small molecule agonist of GPR139 [1,3]. It is orally bioavailable and can cross the blood-brain barrier [4]. Both PubChem (CID 4879329) and ChEMBL (CHEMBL1509813) record this compound with no specified stereochemistry.
Patent WO2014152917 A2 describes the search for physiological ligands for GPR139 [2].
Database Links
BindingDB Ligand 50132143
ChEMBL Ligand CHEMBL3633720
GtoPdb PubChem SID 252827424
PubChem CID 2548547
Search Google for chemical match using the InChIKey MWDVCHRYCKXEBY-LBPRGKRZSA-N
Search Google for chemicals with the same backbone MWDVCHRYCKXEBY
Search UniChem for chemical match using the InChIKey MWDVCHRYCKXEBY-LBPRGKRZSA-N
Search UniChem for chemicals with the same backbone MWDVCHRYCKXEBY

Product suppliers

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Tocris
JNJ 63533054
Cat. No. 5666