ME bromodomain inhibitor

Ligand id: 7807

Name: ME bromodomain inhibitor

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 78.6
Molecular weight 424.13
XLogP 4.62
No. Lipinski's rules broken 0

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]propanoate
Comments
The chemical structure shown here is the (1S-2R) isomer of the compound ME, 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 ME in the text.
Database Links
GtoPdb PubChem SID 223366138
PubChem CID 86277842
RCSB PDB Ligand 31O
Search Google for chemical match using the InChIKey FENXDXHDXYVGRJ-BLVKFPJESA-N
Search Google for chemicals with the same backbone FENXDXHDXYVGRJ
Search UniChem for chemical match using the InChIKey FENXDXHDXYVGRJ-BLVKFPJESA-N
Search UniChem for chemicals with the same backbone FENXDXHDXYVGRJ
SynPHARM 80623 (in complex with bromodomain containing 2)