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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Summary of Clinical Use Click here for help
BOS172722 was advanced to clinical evalution to determine anti-tumour potential in combination with paclitaxel.
Clinical Trials
Clinical Trial ID Title Type Source Comment References
NCT03464058 Study to Determine the Single and Repeat Dose Pharmacokinetics, Food Effect, Proton Pump Inhibitor (PPI) Drug Interaction, Safety and Tolerability of Oral Prototype Formulations of BOS172767 in Healthy Subjects Phase 1 Interventional Boston Pharmaceuticals
NCT03328494 Study of Paclitaxel in Combination With BOS172722 in Patients With Advanced Nonhaematologic Malignancies Phase 1 Interventional Boston Pharmaceuticals