compound 6 [PMID: 30125504]   

GtoPdb Ligand ID: 10073

Compound class: Synthetic organic
Comment: Compound 6 was discovered as part of the same structure-guided design campaign as dual BRD4/PLK1 inhibitor 23, but in contrast is selective for polo like kinase 1 (PLK1) over BRD4-BD1 [1]. Dual BRD4/PLK1 inhibitor 23 and compound 6 will allow dissection of the contributions made by inhibition of each target to the desired anti-cancer potential of this polypharmacology approach.
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 102.93
Molecular weight 535.33
XLogP 4.01
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCCC1N(C2CCCC2)c2nc(ncc2N(C1=O)C)Nc1ccc(cc1OC)C(=O)NC1CCN(CC1)C
Isomeric SMILES CCCC1N(C2CCCC2)c2nc(ncc2N(C1=O)C)Nc1ccc(cc1OC)C(=O)NC1CCN(CC1)C
InChI InChI=1S/C29H41N7O3/c1-5-8-23-28(38)35(3)24-18-30-29(33-26(24)36(23)21-9-6-7-10-21)32-22-12-11-19(17-25(22)39-4)27(37)31-20-13-15-34(2)16-14-20/h11-12,17-18,20-21,23H,5-10,13-16H2,1-4H3,(H,31,37)(H,30,32,33)
InChI Key ZUJOXCIHOKDDRE-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(R)-4-((8-Cyclopentyl-5-methyl-6-oxo-7-propyl-5,6,7,8-tetrahydropteridin-2-yl)amino)-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
Database Links
GtoPdb PubChem SID 375973260
Search Google for chemical match using the InChIKey ZUJOXCIHOKDDRE-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZUJOXCIHOKDDRE
Search UniChem for chemical match using the InChIKey ZUJOXCIHOKDDRE-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone ZUJOXCIHOKDDRE