compound 6f [PMID: 35476936]   Click here for help

GtoPdb Ligand ID: 11979

Compound class: Synthetic organic
Comment: This compound is a small molecule inhibitor of STAT3 phosphorylation, that was designed to inhibit proliferation and metastasis of osteosarcomas [1]. It binds directly to the SH2 domain of the transcription factor.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 140.52
Molecular weight 436.13
XLogP 0.84
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1c(sc2c1CCN(C2)C(=O)Nc1ccc(cc1)OC)NC(=O)c1cnn(c1)C
Isomeric SMILES O=C(c1cn(C)nc1)Nc1c(C#N)c2c(s1)CN(C(=O)Nc1ccc(OC)cc1)CC2
InChI InChI=1S/C21H20N6O3S/c1-26-11-13(10-23-26)19(28)25-20-17(9-22)16-7-8-27(12-18(16)31-20)21(29)24-14-3-5-15(30-2)6-4-14/h3-6,10-11H,7-8,12H2,1-2H3,(H,24,29)(H,25,28)
InChI Key WVYHDFDOBCBKGI-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel