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
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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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 464244120
PubChem CID 163358781
Search Google for chemical match using the InChIKey WVYHDFDOBCBKGI-UHFFFAOYSA-N
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