WZ4002

Ligand id: 9176

Name: WZ4002

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 91.85
Molecular weight 494.18
XLogP 3.48
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
Database Links
BindingDB Ligand 50383274
CAS Registry No. 1213269-23-8 (source: PubChem)
ChEMBL Ligand CHEMBL1229592
PubChem CID 44607530
RCSB PDB Ligand 0UN
Search Google for chemical match using the InChIKey ITTRLTNMFYIYPA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ITTRLTNMFYIYPA
Search UniChem for chemical match using the InChIKey ITTRLTNMFYIYPA-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone ITTRLTNMFYIYPA
SynPHARM 83611 (in complex with epidermal growth factor receptor)
Comments
WZ4002 is a third generation EGFR inhibitor tool compound which potently inhibits the T790M EGFR mutant and suppresses the growth of cells bearing this mutation [1-2].