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TBK1/IKKε-IN-6

CAT: 0804-HY-138931Size: 1 EachDry Ice: NoHazardous: No
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Description
TBK1/IKKε-IN-6 (example 110) is a TBK1 and IKKε inhibitor, with IC50 values of [1].
CAS Number
2306877-20-1
UNSPSC
12352005
Target
IKK
Type
Reference compound
Related Pathways
NF-κB
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/tbk1-ikkε-in-6.html
Solubility
10 mM in DMSO
Smiles
COC1=C(N2[C@@H](CN(CC2)C)C)C=CC(NC3=NC=CC(C4=CC(C#N)=C(C=C4)OC5C(F)(CN(CC5)C([C@H](O)C)=O)F)=N3)=N1
Molecular Formula
C31H36F2N8O4
Molecular Weight
622.67
References & Citations
[1]PERRIOR, et al. Pyrimidine compounds as inhibitors of protein kinases ikk epsilon and/or tbk-1, processes for their preparation, and pharmaceutical compositions containing them. WO2019079373 A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Tbk1/ikk|A-IN-6
CAS Number2306877-20-1
PubChem CID156024490
IUPAC Name2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[5-[(2R)-2,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
Molecular FormulaC31H36F2N8O4
Molecular Weight622.7
XLogP3.5
Topological Polar Surface Area140
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Heavy Atom Count45
Formal Charge0
Complexity1050
SMILES
C[C@@H]1CN(CCN1C2=C(N=C(C=C2)NC3=NC=CC(=N3)C4=CC(=C(C=C4)OC5CCN(CC5(F)F)C(=O)[C@@H](C)O)C#N)OC)C
InChI
InChI=1S/C31H36F2N8O4/c1-19-17-39(3)13-14-41(19)24-6-8-27(37-28(24)44-4)38-30-35-11-9-23(36-30)21-5-7-25(22(15-21)16-34)45-26-10-12-40(18-31(26,32)33)29(43)20(2)42/h5-9,11,15,19-20,26,42H,10,12-14,17-18H2,1-4H3,(H,35,36,37,38)/t19-,20-,26?/m1/s1
InChIKey
ZYYSJDLMODJVDG-FUHTXCSMSA-N
Chemical Structure
2D Structure
2D structure of Tbk1/ikk|A-IN-6
CAS: 2306877-20-1
CID: 156024490
Formula: C31H36F2N8O4
MW: 622.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight622.7
XLogP33.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Exact Mass622.28275798
Monoisotopic Mass622.28275798
Topological Polar Surface Area140 Ų
Heavy Atom Count45
Formal Charge0
Complexity1050
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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