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.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
12593 ficonalkib
Synonyms Click here for help
Example 1 [WO2018127184A1]
Database Links Click here for help
CAS Registry No. 2233574-95-1 (source: WHO INN record)
GtoPdb PubChem SID 479821169
PubChem CID 135211735
Search Google for chemical match using the InChIKey LDTJJGGYLQQRSP-UHFFFAOYSA-N
Search Google for chemicals with the same backbone LDTJJGGYLQQRSP
Search PubMed clinical trials ficonalkib
Search PubMed titles ficonalkib
Search PubMed titles/abstracts ficonalkib
UniChem Compound Search for chemical match using the InChIKey LDTJJGGYLQQRSP-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey LDTJJGGYLQQRSP-UHFFFAOYSA-N