HTH-02-006   Click here for help

GtoPdb Ligand ID: 11085

Compound class: Synthetic organic
Comment: HTH-02-006 is a reversible small-molecule inhibitor of the Hippo pathway kinase, NUAK2 [3]. It can be used as a tool compound to investigate the role of NUAK2 in cancer and other Hippo pathway-associated biological processes [1-2]. HTH-02-006 is a derivative of the prototype NUAK inhibitor WZ4003. It is active in vivo.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 91.85
Molecular weight 588.13
XLogP 4.34
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCC(=O)Nc1cccc(c1)Oc1nc(ncc1I)Nc1ccc(cc1OC)N1CCN(CC1)C
Isomeric SMILES CCC(=O)Nc1cccc(c1)Oc1nc(ncc1I)Nc1ccc(cc1OC)N1CCN(CC1)C
InChI InChI=1S/C25H29IN6O3/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 KQMWYEJQANQTDM-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(3-((5-iodo-2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)oxy)phenyl)propionamide
Database Links Click here for help
GtoPdb PubChem SID 434122146
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