Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR5670)
Drug Name
Ceritinib
Synonyms
ceritinib; LDK378; 1032900-25-6; ZYKADIA; NVP-LDK378-NX; LDK-378; UNII-K418KG2GET; LDK378(Ceritinib); LDK 378; Eritinib (LDK378); 5-chloro-N2-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)pyrimidine-2,4-diamine; K418KG2GET; CHEMBL2403108; CHEBI:78432; AK174337; ceritinib; C28H36ClN5O3S; 5-Chloro-N2-[2-isopropoxy-5-Methyl-4-(4-piperidyl)phenyl]-N4-(2-isopropylsulfonylphenyl)pyriMidine-2,4-diaMine; 5-Chloro-N2-(5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl)-N4-(2-(propane-2-sulfonyl)phenyl)pyrim
Indication Lung cancer [ICD11: 2C25] Approved [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 558.1 Topological Polar Surface Area 114
Heavy Atom Count 38 Rotatable Bond Count 9
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
57379345
ChEBI ID
CHEBI:78432
CAS Number
1032900-25-6
TTD Drug ID
D04LVK
Formula
C28H36ClN5O3S
Canonical SMILES
CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl
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)
InChIKey
VERWOWGGCGHDQE-UHFFFAOYSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
Ceritinib M1 PDM013251 N. A. Oxidation - Oxidation of pyrimidine 1 Human
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A (CYP3A) DMEN065 . Not Available Not Available [2] , [3]
References
1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7397).
2 Effect of ceritinib on the pharmacokinetics of coadministered CYP3A and 2C9 substrates: a phase I, multicenter, drug-drug interaction study in patients with ALK?+?advanced tumors
3 Drug interactions between ALK inhibitors and warfarin with concurrent use of bucolome: a case report

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