BAY-598

Ligand id: 8953

Name: BAY-598

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 113.55
Molecular weight 524.09
XLogP 4.04
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-[(4S)-1-[(Z)-N'-cyano-N-[3-(difluoromethoxy)phenyl]carbamimidoyl]-3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]-N-ethyl-2-hydroxyacetamide
Comments
BAY-598 is an inhibitor of the lysine methyltransferase SMYD2 [1]. Developed in a collaboration between Bayer and the Structural Genomics Consortium, the compound is available from the SGC's epigenetic probes set.
Database Links
GtoPdb PubChem SID 310264734
PubChem CID 117072551
RCSB PDB Ligand H41
Search Google for chemical match using the InChIKey OTTJIRVZJJGFTK-SFHVURJKSA-N
Search Google for chemicals with the same backbone OTTJIRVZJJGFTK
Search UniChem for chemical match using the InChIKey OTTJIRVZJJGFTK-SFHVURJKSA-N
Search UniChem for chemicals with the same backbone OTTJIRVZJJGFTK
SynPHARM 83226 (in complex with SET and MYND domain containing 2)