STM2457   Click here for help

GtoPdb Ligand ID: 11529

Synonyms: STM-2457
PDB Ligand
Compound class: Synthetic organic
Comment: STM2457 is a small molecule inhibitor of the methyltransferase activity of METTL3 [1]. X-ray crystallography shows that STM2457 binds to the S-adenosyl methionine (SAM) binding site within the enzyme's catalytic domain. In vivo work provides evidence that METTL3 inhibition is a potential therapeutic strategy against cancers, including AML.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 92.8
Molecular weight 444.23
XLogP 4.67
No. Lipinski's rules broken 0
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Canonical SMILES O=C(c1cc(=O)n2c(n1)cccc2)NCc1cn2c(n1)ccc(c2)CNCC1CCCCC1
Isomeric SMILES O=C(c1cc(=O)n2c(n1)cccc2)NCc1cn2c(n1)ccc(c2)CNCC1CCCCC1
InChI InChI=1S/C25H28N6O2/c32-24-12-21(29-23-8-4-5-11-31(23)24)25(33)27-15-20-17-30-16-19(9-10-22(30)28-20)14-26-13-18-6-2-1-3-7-18/h4-5,8-12,16-18,26H,1-3,6-7,13-15H2,(H,27,33)
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Compound class Synthetic organic
IUPAC Name Click here for help
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Database Links Click here for help
GtoPdb PubChem SID 441604901
PubChem CID 155167581
RCSB PDB Ligand V22
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