BOS172722   Click here for help

GtoPdb Ligand ID: 12706

Synonyms: BOS-172722 | compound 36 [PMID: 30199249]
PDB Ligand
Compound class: Synthetic organic
Comment: BOS172722 is a lead inhibitor of TTK (Mps1), a dual-specificity kinase that plays a central role in mitosis and is upregulated in a range of tumour types [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 98.33
Molecular weight 446.55
XLogP 3.62
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCOC1=C(C=CC(=C1)C2=NN=CN2C)NC3=NC=C4C=C(C)N=C(C4=N3)NCC(C)(C)C
Isomeric SMILES CCOC1=C(NC2=NC=3C(NCC(C)(C)C)=NC(C)=CC3C=N2)C=CC(C4=NN=CN4C)=C1
InChI InChI=1S/C24H30N8O/c1-7-33-19-11-16(22-31-27-14-32(22)6)8-9-18(19)29-23-25-12-17-10-15(2)28-21(20(17)30-23)26-13-24(3,4)5/h8-12,14H,7,13H2,1-6H3,(H,26,28)(H,25,29,30)
InChI Key SGWLRDAOCLITOM-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel