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
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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-
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
BindingDB Ligand 50421033
ChEMBL Ligand CHEMBL2087167
GtoPdb PubChem SID 363894199
PubChem CID 10433653
Search Google for chemical match using the InChIKey DMQYDVBIPXAAJA-VHXPQNKSSA-N
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