MS363

Ligand id: 8876

Name: MS363

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 134.92
Molecular weight 417.07
XLogP 3.34
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
4-[(2E)-2-(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-N-pyridin-2-ylbenzenesulfonamide
Synonyms
compound 29 [1]
Database Links
ChEMBL Ligand CHEMBL3086885
PubChem CID 76331639
Search Google for chemical match using the InChIKey GLWPTCULLHMSCO-OEAKJJBVSA-N
Search Google for chemicals with the same backbone GLWPTCULLHMSCO
Search UniChem for chemical match using the InChIKey GLWPTCULLHMSCO-OEAKJJBVSA-N
Search UniChem for chemicals with the same backbone GLWPTCULLHMSCO
Comments
MS363 is one of the lead compounds identified using a structure-guided design approach to discover inhibitors for the BET bromodomains, with highest affinity for the bromodomains of BRD3 and BRD4 [1].