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
SMILES / InChI / InChIKey
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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)
InChI Key CQZZZUNOWZUNNG-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[(2Z)-2-[5-(difluoromethyl)-1,2-dihydrothieno[3,2-c]pyrazol-3-ylidene]indol-6-yl]pentan-3-ol
Synonyms Click here for help
thienopyrazolylindole inhibitor 477
Database Links Click here for help
BindingDB Ligand 50381096
ChEMBL Ligand CHEMBL2017556
GtoPdb PubChem SID 249565852
PubChem CID 56951864
RCSB PDB Ligand 477
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SynPHARM 81635 (in complex with IL2 inducible T-cell kinase)