ceritinib   Click here for help

GtoPdb Ligand ID: 7397

Synonyms: compound 15b [PMID 23742252] | LDK378 | NVP-LDK378-NX | Zykadia®
Approved drug PDB Ligand
ceritinib is an approved drug (FDA (2014), EMA (2015))
Compound class: Synthetic organic
Comment: Ceritinib is a novel, highly selective, second generation ALK inhibitor [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 113.62
Molecular weight 557.22
XLogP 6.55
No. Lipinski's rules broken 1
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Canonical SMILES CC(Oc1cc(C2CCNCC2)c(cc1Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl)C)C
Isomeric SMILES CC(Oc1cc(C2CCNCC2)c(cc1Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl)C)C
InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2014), EMA (2015))
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
9817 ceritinib
Synonyms Click here for help
compound 15b [PMID 23742252] | LDK378 | NVP-LDK378-NX | Zykadia®
Database Links Click here for help
CAS Registry No. 1032900-25-6
ChEMBL Ligand CHEMBL2403108
DrugCentral Ligand 4866
GtoPdb PubChem SID 178103969
PubChem CID 57379345
Search Google for chemical match using the InChIKey VERWOWGGCGHDQE-UHFFFAOYSA-N
Search Google for chemicals with the same backbone VERWOWGGCGHDQE
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SynPHARM 79503 (in complex with anaplastic lymphoma receptor tyrosine kinase)
UniChem Compound Search for chemical match using the InChIKey VERWOWGGCGHDQE-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey VERWOWGGCGHDQE-UHFFFAOYSA-N
Wikipedia Ceritinib

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Ceritinib (links to external site)
Cat. No. 6905