XMU-MP-1   Click here for help

GtoPdb Ligand ID: 11812

PDB Ligand
Compound class: Synthetic organic
Comment: XMU-MP-1 is a small molecule inhibitor of the STE20 family kinases serine/threonine kinases MST1 (STK4) and MST2 (STK3) [2]. It has off-target activty against ULK1/2 and Aurora kinases which needs to be considered when it is used as a tool compound.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 161.52
Molecular weight 416.07
XLogP 3.13
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cn1c2ccsc2c(=O)n(c2c1nc(nc2)Nc1ccc(cc1)S(=O)(=O)N)C
Isomeric SMILES Cn1c2c(scc2)c(=O)n(C)c2c1nc(Nc1ccc(cc1)S(=O)(=O)N)nc2
InChI InChI=1S/C17H16N6O3S2/c1-22-12-7-8-27-14(12)16(24)23(2)13-9-19-17(21-15(13)22)20-10-3-5-11(6-4-10)28(18,25)26/h3-9H,1-2H3,(H2,18,25,26)(H,19,20,21)
InChI Key YRDHKIFCGOZTGD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
CAS Registry No. 2061980-01-4 (source: PubChem)
ChEMBL Ligand CHEMBL4554938
GtoPdb PubChem SID 458923847
PubChem CID 121499143
RCSB PDB Ligand 5BS
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