MRT67307   

GtoPdb Ligand ID: 8062

Synonyms: MRT-67307
Compound class: Synthetic organic
Comment: MRT67307 is a non-selective inhibitor of TANK-binding kinase 1 (TBK1) [1] with utility for the study of the roles played by IKKs and IKK-related kinases in the regulation of the type I interferon response in innate immunity.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 91.41
Molecular weight 464.29
XLogP 2.88
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES O=C(C1CCC1)NCCCNc1nc(ncc1C1CC1)Nc1cccc(c1)CN1CCOCC1
Isomeric SMILES O=C(C1CCC1)NCCCNc1nc(ncc1C1CC1)Nc1cccc(c1)CN1CCOCC1
InChI InChI=1S/C26H36N6O2/c33-25(21-5-2-6-21)28-11-3-10-27-24-23(20-8-9-20)17-29-26(31-24)30-22-7-1-4-19(16-22)18-32-12-14-34-15-13-32/h1,4,7,16-17,20-21H,2-3,5-6,8-15,18H2,(H,28,33)(H2,27,29,30,31)
InChI Key UKBGBACORPRCGG-UHFFFAOYSA-N
References
1. Clark K, Peggie M, Plater L, Sorcek RJ, Young ER, Madwed JB, Hough J, McIver EG, Cohen P. (2011)
Novel cross-talk within the IKK family controls innate immunity.
Biochem. J., 434 (1): 93-104. [PMID:21138416]
2. Yu J, Zhou X, Chang M, Nakaya M, Chang JH, Xiao Y, Lindsey JW, Dorta-Estremera S, Cao W, Zal A et al.. (2015)
Regulation of T-cell activation and migration by the kinase TBK1 during neuroinflammation.
Nat Commun, 6: 6074. [PMID:25606824]