MS436

Ligand id: 7509

Name: MS436

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 138.41
Molecular weight 383.11
XLogP 3.71
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
4-[2-(2-amino-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-N-pyridin-2-ylbenzenesulfonamide
Comments
This compound binds to the Brd1 bromodomain of BRD4, with approximately 4-fold selectivity over the Brd2 bromodomain [1].
PubChem CID 72672988 represents an alternative isomer of this molecule.
Database Links
ChEMBL Ligand CHEMBL3086883
GtoPdb PubChem SID 187051811
PubChem CID 72672988
RCSB PDB Ligand NUD
Search Google for chemical match using the InChIKey DZTGIRNXWSZBIM-QURGRASLSA-N
Search Google for chemicals with the same backbone DZTGIRNXWSZBIM
Search UniChem for chemical match using the InChIKey DZTGIRNXWSZBIM-QURGRASLSA-N
Search UniChem for chemicals with the same backbone DZTGIRNXWSZBIM
SynPHARM 79898 (in complex with bromodomain containing 4)