MELK-TI   

GtoPdb Ligand ID: 9366

Synonyms: compound 7 [PMID: 25589925]
Compound class: Synthetic organic
Comment: MELK-T1 is a small-molecule tool compound inhibitor of maternal embryonic leucine zipper kinase (MELK) [1], a serine/threonine protein kinase overexpressed in many cancer cells.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 79.04
Molecular weight 362.17
XLogP 3.05
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc(ccc1C(=O)Nc1ccc2c(c1)CCNCC2)c1cn[nH]c1
Isomeric SMILES COc1cc(ccc1C(=O)Nc1ccc2c(c1)CCNCC2)c1cn[nH]c1
InChI InChI=1S/C21H22N4O2/c1-27-20-11-15(17-12-23-24-13-17)3-5-19(20)21(26)25-18-4-2-14-6-8-22-9-7-16(14)10-18/h2-5,10-13,22H,6-9H2,1H3,(H,23,24)(H,25,26)
InChI Key GMZCYCKIXQZORP-UHFFFAOYSA-N
References
1. Beke L, Kig C, Linders JT, Boens S, Boeckx A, van Heerde E, Parade M, De Bondt A, Van den Wyngaert I, Bashir T et al.. (2015)
MELK-T1, a small-molecule inhibitor of protein kinase MELK, decreases DNA-damage tolerance in proliferating cancer cells.
Biosci Rep, 35 (6): e00267. [PMID:26431963]
2. Johnson CN, Berdini V, Beke L, Bonnet P, Brehmer D, Coyle JE, Day PJ, Frederickson M, Freyne EJ, Gilissen RA et al.. (2014)
Fragment-based discovery of type I inhibitors of maternal embryonic leucine zipper kinase.
ACS Med Chem Lett, 6 (1): 25-30. [PMID:25589925]