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Chemical structure of MELK-IN-1

GC66065

MELK-IN-1

Also known as methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxylate

MELK-IN-1 is a potent inhibitor of maternal embryonic leucine zipper kinase (MELK) with an IC50 and a Ki of 3 nM and 0·39 nM, respectively

ChemicalCAS2095596-44-2MW539.62FormulaC31H33N5O4
CAS number
2095596-44-2
Molecular weight
539.62
Formula
C31H33N5O4
InChIKey
XIMRJNBUWJTLAL-UHFFFAOYSA-N
Catalogue number
GC66065
Brand
GLPBIO
Computed properties PubChem CID 137248544 · XLogP 4.3 · TPSA 101 Ų · H-bond donors 2
XLogP
4.3
TPSA
101 Ų
H-bond donors
2
H-bond acceptors
7
Rotatable bonds
8
Heavy atoms
40

SMILES CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=C(C=C5)C(=O)OC)O

Computed descriptors from PubChem (CID 137248544), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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