MS417

Ligand id: 7512

Name: MS417

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 97.61
Molecular weight 414.09
XLogP 4.32
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Database Links
PubChem CID 59190723
RCSB PDB Ligand 0S6
Search Google for chemical match using the InChIKey GGRCIHACOIMRKY-HNNXBMFYSA-N
Search Google for chemicals with the same backbone GGRCIHACOIMRKY
Search UniChem for chemical match using the InChIKey GGRCIHACOIMRKY-HNNXBMFYSA-N
Search UniChem for chemicals with the same backbone GGRCIHACOIMRKY
SynPHARM 79901 (in complex with bromodomain containing 4)
Comments
MS417 is designed to block BRD4 binding to the acetylated NF-κB transcriptional complex [1].