WZ4002   

GtoPdb Ligand ID: 9176

Compound class: Synthetic organic
Comment: 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].
2D Structure
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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 3.93
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES C=CC(=O)Nc1cccc(c1)Oc1nc(ncc1Cl)Nc1ccc(cc1OC)N1CCN(CC1)C
Isomeric SMILES C=CC(=O)Nc1cccc(c1)Oc1nc(ncc1Cl)Nc1ccc(cc1OC)N1CCN(CC1)C
InChI InChI=1S/C25H27ClN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H,27,29,30)
InChI Key ITTRLTNMFYIYPA-UHFFFAOYSA-N
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
GtoPdb PubChem SID 315661259
PubChem CID 44607530
RCSB PDB Ligand 0UN
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SynPHARM 83611 (in complex with epidermal growth factor receptor)