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
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.
Database Links
GtoPdb PubChem SID 223366139
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)