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
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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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 434122146
Search Google for chemical match using the InChIKey KQMWYEJQANQTDM-UHFFFAOYSA-N
Search Google for chemicals with the same backbone KQMWYEJQANQTDM
UniChem Compound Search for chemical match using the InChIKey KQMWYEJQANQTDM-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey KQMWYEJQANQTDM-UHFFFAOYSA-N