ficonalkib   Click here for help

GtoPdb Ligand ID: 12378

Synonyms: Example 1 [WO2018127184A1]
Compound class: Synthetic organic
Comment: This is the chemical structure for the INN ficonalkib. It is one of the compounds that are claimed as anaplastic lymphoma kinase (ALK) inhibitors in patent WO2018127184A1 [1]. Potency data within the patent indicates that ficonalkib (example 1) inhibits wild-type ALK and several ALK mutants, and is more potent than the reference inhibitor crizotinib in vitro. Ficonalkib (example 1) can cross the blood-brain barrier.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 120.1
Molecular weight 565.28
XLogP 5.5
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(ccc1Nc1nc2NCCc2c(n1)Nc1ccccc1S(=O)(=O)C(C)C)N1CCC(CC1)N(C)C
Isomeric SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(nc2c1CCN2)Nc1c(cc(cc1)N1CCC(CC1)N(C)C)OC
InChI InChI=1S/C29H39N7O3S/c1-19(2)40(37,38)26-9-7-6-8-24(26)31-28-22-12-15-30-27(22)33-29(34-28)32-23-11-10-21(18-25(23)39-5)36-16-13-20(14-17-36)35(3)4/h6-11,18-20H,12-17H2,1-5H3,(H3,30,31,32,33,34)
InChI Key LDTJJGGYLQQRSP-UHFFFAOYSA-N