IMR-1   Click here for help

GtoPdb Ligand ID: 11362

Compound class: Synthetic organic
Comment: IMR-1 is a small molecule inhibitor of Notch-mediated transcription [1]. It binds to the intracellular domain of Notch1 and blocks recruitment of the Mastermind-like 1 protein to the Notch transcriptional activation complex on chromatin. It is an experimental tool compound.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 131.25
Molecular weight 353.04
XLogP 1.41
No. Lipinski's rules broken 0
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Canonical SMILES CCOC(=O)COc1ccc(cc1OC)/C=C\1/SC(=S)NC1=O
Isomeric SMILES CCOC(=O)COc1ccc(cc1OC)/C=C\1/SC(=S)NC1=O
InChI InChI=1S/C15H15NO5S2/c1-3-20-13(17)8-21-10-5-4-9(6-11(10)19-2)7-12-14(18)16-15(22)23-12/h4-7H,3,8H2,1-2H3,(H,16,18,22)/b12-7+
Selectivity at other protein targets
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
notch receptor 1 Hs Inhibitor Binding 5.0 pKd - 1
pKd 5.0 (Kd 1.1x10-5 M) [1]
Description: Binding affinity for hNOTCH1 intracellular domain determined by SPR.