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Chemical structure of TBK1/IKKε-IN-1

GC37747

TBK1/IKKε-IN-1

Also known as 6-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-5-methoxy-N,N-dimethylpyridine-3-carboxamide

TBK1/IKKε-IN-1 is a dual TBK1 and IKKε inhibitor extracted from patent US20160376283 A1, Compound 274 in Example 60, has IC50s of ＜100 nM

ChemicalCAS2058264-32-5MW498.53FormulaC28H26N4O5
CAS number
2058264-32-5
Molecular weight
498.53
Formula
C28H26N4O5
Solubility
Soluble in DMSO
InChIKey
QHZNENVHULXUOO-UHFFFAOYSA-N
Catalogue number
GC37747
Brand
GLPBIO
Computed properties PubChem CID 124156234 · XLogP 3.1 · TPSA 111 Ų · H-bond donors 0
XLogP
3.1
TPSA
111 Ų
H-bond donors
0
H-bond acceptors
8
Rotatable bonds
6
Heavy atoms
37

SMILES CN(C)C(=O)C1=CC(=C(N=C1)C2=CC3=NC=CC(=C3O2)C4=CC(=C(C=C4)OC5CCOCC5)C#N)OC

Computed descriptors from PubChem (CID 124156234), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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Documents
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