compound 8i [PMID: 22765894]   Click here for help

GtoPdb Ligand ID: 9905

Compound class: Synthetic organic
Comment: Compound 8i is a multi-target receptor tyrosine kinase inhibitor [1]. The chemical structure matches that ascribed to the Exelixis compound XL999 presented by MedKoo, but there is no peer reviewed confirmation of this nomenclature linkage.
Compound 8i does not alter c-MET activity, so its effects can be compared to those of foretinib and/or cabozantinib which are c-MET inhibitors, to help assess the contribition that inhibition of the different kinases makes to measured outcomes (e.g. antiproliferative effect).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 73.05
Molecular weight 445.23
XLogP 3.77
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCN1CCC(CC1)Nc1ccc2c(c1)C(=C(c1ncc([nH]1)C)c1cccc(c1)F)C(=O)N2
Isomeric SMILES CCN1CCC(CC1)Nc1ccc2c(c1)/C(=C(/c1ncc([nH]1)C)\c1cccc(c1)F)/C(=O)N2
InChI InChI=1S/C26H28FN5O/c1-3-32-11-9-19(10-12-32)30-20-7-8-22-21(14-20)24(26(33)31-22)23(25-28-15-16(2)29-25)17-5-4-6-18(27)13-17/h4-8,13-15,19,30H,3,9-12H2,1-2H3,(H,28,29)(H,31,33)/b24-23-
InChI Key DMQYDVBIPXAAJA-VHXPQNKSSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(3-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-1H-indol-2-one
Database Links Click here for help
BindingDB Ligand 50421033
ChEMBL Ligand CHEMBL2087167
GtoPdb PubChem SID 363894199
PubChem CID 10433653
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