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
Database Links
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)
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.