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TTK inhibitor 4

CAT: 0804-HY-162156Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-162156Size:1 Each
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Description
TTK inhibitor 4 (compound 16) is a potent inhibitor of threonine tyrosine kinase (TTK), with the IC50 value of 0.016 μM, that has anti-tumor activity[1].
CAS Number
2964520-80-5
UNSPSC
12352005
Target
Mps1
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Cytoskeleton
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/ttk-inhibitor-4.html
Solubility
10 mM in DMSO
Smiles
CC1=CC2=CN=C(NC3=C(NC(C=C)=O)C=C(C4=NN=CN4C)C=C3)N=C2C(NCC(C)(C)C)=N1
Molecular Formula
C25H29N9O
Molecular Weight
471.56
References & Citations
[1]Yaoliang Sun, et al. Discovery of a potent and selective covalent threonine tyrosine kinase (TTK) inhibitor. Bioorg Chem. 2024 Feb:143:107053.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

TTK inhibitor 4
CAS Number2964520-80-5
PubChem CID172638509
IUPAC NameN-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-5-(4-methyl-1,2,4-triazol-3-yl)phenyl]prop-2-enamide
Molecular FormulaC25H29N9O
Molecular Weight471.6
XLogP3.7
Topological Polar Surface Area123
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count35
Formal Charge0
Complexity728
SMILES
CC1=CC2=CN=C(N=C2C(=N1)NCC(C)(C)C)NC3=C(C=C(C=C3)C4=NN=CN4C)NC(=O)C=C
InChI
InChI=1S/C25H29N9O/c1-7-20(35)30-19-11-16(23-33-28-14-34(23)6)8-9-18(19)31-24-26-12-17-10-15(2)29-22(21(17)32-24)27-13-25(3,4)5/h7-12,14H,1,13H2,2-6H3,(H,27,29)(H,30,35)(H,26,31,32)
InChIKey
MFJMGQLISWDJSP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of TTK inhibitor 4
CAS: 2964520-80-5
CID: 172638509
Formula: C25H29N9O
MW: 471.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight471.6
XLogP33.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass471.24950658
Monoisotopic Mass471.24950658
Topological Polar Surface Area123 Ų
Heavy Atom Count35
Formal Charge0
Complexity728
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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