MI-503

Ligand id: 9526

Name: MI-503

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 126.69
Molecular weight 564.2
XLogP 5.05
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
Database Links
PubChem CID 91667931
RCSB PDB Ligand 3XW
Search Google for chemical match using the InChIKey DETOMBLLEOZTMZ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone DETOMBLLEOZTMZ
Search UniChem for chemical match using the InChIKey DETOMBLLEOZTMZ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone DETOMBLLEOZTMZ
Comments
MI-503 inhibits the interaction between MLL oncoproteins (re-arranged lysine methyltransferase 2A; KMT2A; a.k.a. MLL1) and the tumour suppressor protein menin (MEN1, O00255), by binding directly to MLL binding site on menin [1]. MI-503 is active in vivo, exhibiting selective antiproliferative effects on cells harbouring MLL rearrangements. It represents a highly optimised molecular scaffold for clinical lead identification in the development of drugs for the treatment of aggressive MLL-rearranged leukemias.