compound 27f [PMID: 25625617]   

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].
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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)
InChI Key LVBWRNKEBGYENR-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Database Links
BindingDB Ligand 50072911
ChEMBL Ligand CHEMBL3410084
GtoPdb PubChem SID 315661313
PubChem CID 66603863
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