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Chemical structure of MK-0731

GC74159

MK-0731

Also known as (5S)-3-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide

MK-0731 is a selective, non-competitive and allosteric kinesin spindle protein (KSP) inhibitor with an IC50 of 2·2 nM and a pKa of 7·6

ChemicalCAS845256-65-7MW459.5FormulaC25H28F3N3O2
CAS number
845256-65-7
Molecular weight
459.5
Formula
C25H28F3N3O2
Solubility
DMSO ： 50 mg/mL (108·81 mM; Need ultrasonic)
InChIKey
MYBGWENAVMIGMM-GIFXNVAJSA-N
Catalogue number
GC74159
Brand
GLPBIO
Computed properties PubChem CID 11655511 · XLogP 2.8 · TPSA 47 Ų · H-bond donors 1
XLogP
2.8
TPSA
47 Ų
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
4
Heavy atoms
33

SMILES CN1CC[C@@H]([C@@H](C1)F)N(C)C(=O)N2CC(=C[C@@]2(CO)C3=CC=CC=C3)C4=C(C=CC(=C4)F)F

Computed descriptors from PubChem (CID 11655511), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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