MELK-TI   Click here for help

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.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 7 [PMID: 25589925]
Database Links Click here for help
BindingDB Ligand 50043341
ChEMBL Ligand CHEMBL3355059
GtoPdb PubChem SID 328083468
PubChem CID 73442760
Search Google for chemical match using the InChIKey GMZCYCKIXQZORP-UHFFFAOYSA-N
Search Google for chemicals with the same backbone GMZCYCKIXQZORP
UniChem Compound Search for chemical match using the InChIKey GMZCYCKIXQZORP-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey GMZCYCKIXQZORP-UHFFFAOYSA-N