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
GtoPdb PubChem SID 187051814
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].