MS049   

GtoPdb Ligand ID: 9529

Synonyms: compound 17 [PMID: 27584694]
Compound class: Synthetic organic
Comment: MS049 is a potent and selective dual inhibitor of PRMT4 and PRMT6 [1-2], developed in a collaboration between the Structural Genomics Consortium and the Icahn School of Medicine at Mount Sinai. It is active in cellular assays. It is one of the chemical tools in the SGC's Epigenetic Probes Collection.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 24.5
Molecular weight 248.19
XLogP 1.74
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CNCCN1CCC(CC1)OCc1ccccc1
Isomeric SMILES CNCCN1CCC(CC1)OCc1ccccc1
InChI InChI=1S/C15H24N2O/c1-16-9-12-17-10-7-15(8-11-17)18-13-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3
InChI Key HBOJWAYLSJLULG-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-methyl-2-(4-phenylmethoxypiperidin-1-yl)ethanamine
Synonyms
compound 17 [PMID: 27584694]
Database Links
GtoPdb PubChem SID 336446915
PubChem CID 53868701
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