compound 8i [PMID: 22765894]

Ligand id: 9905

Name: compound 8i [PMID: 22765894]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 73.05
Molecular weight 445.23
XLogP 4.26
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(3-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-1H-indol-2-one
Comments
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.
Database Links
BindingDB Ligand 50421033
ChEMBL Ligand CHEMBL2087167
GtoPdb PubChem SID 363894199
PubChem CID 10433653
Search Google for chemical match using the InChIKey DMQYDVBIPXAAJA-VHXPQNKSSA-N
Search Google for chemicals with the same backbone DMQYDVBIPXAAJA
Search UniChem for chemical match using the InChIKey DMQYDVBIPXAAJA-VHXPQNKSSA-N
Search UniChem for chemicals with the same backbone DMQYDVBIPXAAJA