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
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)
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.