MPS1-IN-1   

GtoPdb Ligand ID: 9271

Compound class: Synthetic organic
Comment: Mps1, a dual-specificity kinase, is required for the proper functioning of the spindle assembly checkpoint and for the maintenance of chromosomal stability. MPS1-IN-1 leads to defects in Mad1 and Mad2 establishment at unattached kinetochores, decreased Aurora B kinase activity, premature mitotic exit and gross aneuploidy. In addtion inhibitor treatment resulted in a decrease in cancer cell viability [1]. While this is included in the Probe Portal as SGC MPS1-IN-1, it is superceded by more potent and specific compounds.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 8
Topological polar surface area 127.96
Molecular weight 535.23
XLogP 5.92
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES COc1cc(ccc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2c(n1)[nH]cc2)N1CCC(CC1)O
Isomeric SMILES COc1cc(ccc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2c(n1)[nH]cc2)N1CCC(CC1)O
InChI InChI=1S/C28H33N5O4S/c1-18(2)38(35,36)26-7-5-4-6-23(26)30-24-17-27(32-28-21(24)10-13-29-28)31-22-9-8-19(16-25(22)37-3)33-14-11-20(34)12-15-33/h4-10,13,16-18,20,34H,11-12,14-15H2,1-3H3,(H3,29,30,31,32)
InChI Key NMJMRSQTDLRCRQ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]piperidin-4-ol
Database Links
CAS Registry No. 1125593-20-5 (source: PubChem)
GtoPdb PubChem SID 315661346
PubChem CID 25195352
RCSB PDB Ligand S22
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SynPHARM 83753 (in complex with TTK protein kinase)