ET bromodomain inhibitor

Ligand id: 7808

Name: ET bromodomain inhibitor

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 78.6
Molecular weight 438.15
XLogP 5.19
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate
Database Links
PubChem CID 86277843
RCSB PDB Ligand 31P
Search Google for chemical match using the InChIKey WGMDCNPABCIZCD-UTKZUKDTSA-N
Search Google for chemicals with the same backbone WGMDCNPABCIZCD
Search UniChem for chemical match using the InChIKey WGMDCNPABCIZCD-UTKZUKDTSA-N
Search UniChem for chemicals with the same backbone WGMDCNPABCIZCD
SynPHARM 80624 (in complex with bromodomain containing 2)
Comments
The chemical structure shown here is the (1S-2R) isomer of the compound ET, this represented the minor product of the synthesis [1], with the major component being the (1S-2S) isomer. Data from the manuscript was produced using the former isomer, simply called ET in the text.