MPS1-IN-1

Ligand id: 9271

Name: MPS1-IN-1

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 8
Topological polar surface area 127.96
Molecular weight 535.23
XLogP 4.88
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

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)
PubChem CID 25195352
RCSB PDB Ligand S22
Search Google for chemical match using the InChIKey NMJMRSQTDLRCRQ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone NMJMRSQTDLRCRQ
Search UniChem for chemical match using the InChIKey NMJMRSQTDLRCRQ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone NMJMRSQTDLRCRQ
SynPHARM 83753 (in complex with TTK protein kinase)
Comments
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 While this is included in the Probe Portal as SGC MPS1-IN-1, it is superceded by more potent and specific compounds.