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TAK-960 (hydrochloride)

CAT: 0804-HY-15160ASize: 1 EachDry Ice: NoHazardous: No
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Description
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[1].
CAS Number
1137868-96-2
UNSPSC
12352005
Target
Polo-like Kinase (PLK)
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/TAK-960-hydrochloride.html
Solubility
10 mM in DMSO
Smiles
O=C(NC1CCN(C)CC1)C2=CC(OC)=C(NC3=NC=C(N4C)C(N(C5CCCC5)CC(F)(F)C4=O)=N3)C=C2F.[xHCl]
Molecular Formula
C27H34F3N7O3.xClH
References & Citations
[1]Hikichi Y, et al. TAK-960, a novel, orally available, selective inhibitor of polo-like kinase 1, shows broad-spectrum preclinical antitumor activity in multiple dosing regimens. Mol Cancer Ther. 2012 Mar;11 (3) :700-9.|[2]Inoue M, et al. PLK1 blockade enhances therapeutic effects of radiation by inducing cell cycle arrest at the mitotic phase. Sci Rep. 2015 Oct 27;5:15666.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
Phase 1
Isoform
PLK1; PLK2; PLK3

Chemical Information

TAK-960 hydrochloride
CAS Number1137868-96-2
PubChem CID91826087
IUPAC Name4-[(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
Molecular FormulaC27H35ClF3N7O3
Molecular Weight598.1
Topological Polar Surface Area103
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count41
Formal Charge0
Complexity903
SMILES
CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2F)NC3=NC=C4C(=N3)N(CC(C(=O)N4C)(F)F)C5CCCC5)OC.Cl
InChI
InChI=1S/C27H34F3N7O3.ClH/c1-35-10-8-16(9-11-35)32-24(38)18-12-22(40-3)20(13-19(18)28)33-26-31-14-21-23(34-26)37(17-6-4-5-7-17)15-27(29,30)25(39)36(21)2;/h12-14,16-17H,4-11,15H2,1-3H3,(H,32,38)(H,31,33,34);1H
InChIKey
QZBHDFGFNVMONB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of TAK-960 hydrochloride
CAS: 1137868-96-2
CID: 91826087
Formula: C27H35ClF3N7O3
MW: 598.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight598.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass597.2442002
Monoisotopic Mass597.2442002
Topological Polar Surface Area103 Ų
Heavy Atom Count41
Formal Charge0
Complexity903
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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