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
Classification
Compound class Synthetic organic
IUPAC Name
2-methoxy-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide
Synonyms
compound 7 [PMID: 25589925]
Database Links
BindingDB Ligand 50043341
ChEMBL Ligand CHEMBL3355059
GtoPdb PubChem SID 328083468
PubChem CID 73442760
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