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Chemical structure of TAK-960 hydrochloride

GC37726

TAK-960 hydrochloride

Also known as 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide;hydrochloride

TAK-960 hydrochloride is an orally available, selective inhibitor of polo-like kinase 1 (PLK1), with an IC50 of 0·8 nM· TAK-960 hydrochloride also shows inhibitory activities against PLK2 and PLK3, with IC50s of 16·9 and 50·2 nM, respectively· TAK-960 hydrochloride inhibits proliferation of multiple cancer cell lines and exhibits significant efficacy against multiple tumor xenografts

ChemicalCAS1137868-96-2MW598.06FormulaC27H35ClF3N7O3
CAS number
1137868-96-2
Molecular weight
598.06
Formula
C27H35ClF3N7O3
Solubility
Soluble in DMSO
InChIKey
QZBHDFGFNVMONB-UHFFFAOYSA-N
Catalogue number
GC37726
Brand
GLPBIO
Computed properties PubChem CID 91826087 · TPSA 103 Ų · H-bond donors 3 · H-bond acceptors 11
TPSA
103 Ų
H-bond donors
3
H-bond acceptors
11
Rotatable bonds
6
Heavy atoms
41

SMILES CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2F)NC3=NC=C4C(=N3)N(CC(C(=O)N4C)(F)F)C5CCCC5)OC.Cl

Computed descriptors from PubChem (CID 91826087), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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