WZ4003   

GtoPdb Ligand ID: 8047

Synonyms: WZ-4003
Compound class: Synthetic organic
Comment: WZ4003 is a selective inhibitor of the AMP-activated protein kinases, NUAK1 and NUAK2 [1].
N.B. compare to HTH-01-015 which is selective for NUAK1. HTH-01-015 and WZ4003 can be used as chemical probes to delineate the biological roles of the NUAK kinases.
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 496.2
XLogP 3.89
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCC(=O)Nc1cccc(c1)Oc1nc(ncc1Cl)Nc1ccc(cc1OC)N1CCN(CC1)C
Isomeric SMILES CCC(=O)Nc1cccc(c1)Oc1nc(ncc1Cl)Nc1ccc(cc1OC)N1CCN(CC1)C
InChI InChI=1S/C25H29ClN6O3/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/h5-9,14-16H,4,10-13H2,1-3H3,(H,28,33)(H,27,29,30)
InChI Key SDGJBAUIGHSMRI-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]propanamide
Synonyms
WZ-4003
Database Links
CAS Registry No. 1214265-58-3
GtoPdb PubChem SID 249565727
PubChem CID 72200024
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Tocris
WZ 4003
Cat. No. 5177