compound 27f [PMID: 25625617]   Click here for help

GtoPdb Ligand ID: 9238

Compound class: Synthetic organic
Comment: Compound 27f is an orally active, potent and selective chemical probe inhibitor of TTK protein kinase (a.k.a. MPS1) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 92.58
Molecular weight 516.25
XLogP 5.63
No. Lipinski's rules broken 1
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Canonical SMILES O=C(c1ccc(cc1)c1cnc2n1nc(cc2NCC1CCOCC1)NC(C(F)(F)F)(C)C)NC1CC1
Isomeric SMILES O=C(c1ccc(cc1)c1cnc2n1nc(cc2NCC1CCOCC1)NC(C(F)(F)F)(C)C)NC1CC1
InChI InChI=1S/C26H31F3N6O2/c1-25(2,26(27,28)29)33-22-13-20(30-14-16-9-11-37-12-10-16)23-31-15-21(35(23)34-22)17-3-5-18(6-4-17)24(36)32-19-7-8-19/h3-6,13,15-16,19,30H,7-12,14H2,1-2H3,(H,32,36)(H,33,34)
1. Kusakabe K, Ide N, Daigo Y, Itoh T, Yamamoto T, Hashizume H, Nozu K, Yoshida H, Tadano G, Tagashira S et al.. (2015)
Discovery of imidazo[1,2-b]pyridazine derivatives: selective and orally available Mps1 (TTK) kinase inhibitors exhibiting remarkable antiproliferative activity.
J Med Chem, 58 (4): 1760-75. [PMID:25625617]