SR8185   Click here for help

GtoPdb Ligand ID: 9578

Synonyms: SR-8185
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: SR8185 is a dual TBK1/IKK-ε inhibitor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 97.18
Molecular weight 453.23
XLogP 3.8
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1cc(ccc1N1CCCC1)c1ccnc(n1)Nc1cccc(c1)NC(=O)N1CCCC1
Isomeric SMILES N#Cc1cc(ccc1N1CCCC1)c1ccnc(n1)Nc1cccc(c1)NC(=O)N1CCCC1
InChI InChI=1S/C26H27N7O/c27-18-20-16-19(8-9-24(20)32-12-1-2-13-32)23-10-11-28-25(31-23)29-21-6-5-7-22(17-21)30-26(34)33-14-3-4-15-33/h5-11,16-17H,1-4,12-15H2,(H,30,34)(H,28,29,31)
InChI Key MQAQKNLCUSPSAF-UHFFFAOYSA-N
References
1. Li J, Huang J, Jeong JH, Park SJ, Wei R, Peng J, Luo Z, Chen YT, Feng Y, Luo JL. (2014)
Selective TBK1/IKKi dual inhibitors with anticancer potency.
Int. J. Cancer, 134 (8): 1972-80. [PMID:24150799]