compound 7 [PMID: 22464456]   Click here for help

GtoPdb Ligand ID: 8172

Synonyms: thienopyrazolylindole inhibitor 477
PDB Ligand
Compound class: Synthetic organic
Comment: Compound 7 is reported as a potent inhibitor of IL2-inducible T-cell kinase (ITK) activity [1]. This compound was designed using a combination of structure-based design and medicinal chemistry.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 92.94
Molecular weight 375.12
XLogP 4.33
No. Lipinski's rules broken 0
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Canonical SMILES CCC(c1ccc2c(c1)[nH]c(c2)c1n[nH]c2c1sc(c2)C(F)F)(CC)O
Isomeric SMILES CCC(c1ccc2c(c1)[nH]c(c2)c1n[nH]c2c1sc(c2)C(F)F)(CC)O
InChI InChI=1S/C19H19F2N3OS/c1-3-19(25,4-2)11-6-5-10-7-13(22-12(10)8-11)16-17-14(23-24-16)9-15(26-17)18(20)21/h5-9,18,22,25H,3-4H2,1-2H3,(H,23,24)
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Molecular structure representations generated using Open Babel