compound 1 [PMID: 10498202]

Ligand id: 6541

Name: compound 1 [PMID: 10498202]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 19
Topological polar surface area 134.71
Molecular weight 887.14
XLogP 9.34
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-bromo-N-[(2S,3S)-4-[2-(2,4-dichlorophenyl)ethyl-[3-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-hydroxy-1-[3-(phenoxy)phenyl]butan-2-yl]-4,5-dimethoxybenzamide
Database Links
ChEMBL Ligand CHEMBL81927
PubChem CID 9876120
RCSB PDB Ligand 2S1
Search Google for chemical match using the InChIKey DQHKQRXAVNDAFY-UWXQCODUSA-N
Search Google for chemicals with the same backbone DQHKQRXAVNDAFY
Search UniChem for chemical match using the InChIKey DQHKQRXAVNDAFY-UWXQCODUSA-N
Search UniChem for chemicals with the same backbone DQHKQRXAVNDAFY
Comments
Cathepsin D inhibitor