General Information of the Compound
| Compound ID |
CP0013877
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| Compound Name |
CERITINIB
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| Synonyms |
ceritinib
1032900-25-6
5-Chloro-N2-(5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl)-N4-(2-(propane-2-sulfonyl)phenyl)pyrim
5-Chloro-N2-[2-isopropoxy-5-Methyl-4-(4-piperidyl)phenyl]-N4-(2-isopropylsulfonylphenyl)pyriMidine-2,4-diaMine
5-chloro-N2-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)pyrimidine-2,4-diamine
AK174337
C28H36ClN5O3S
CHEBI:78432
CHEMBL2403108
Ceritinib
Eritinib (LDK378)
K418KG2GET
LDK 378
LDK-378
LDK378
LDK378(Ceritinib)
NVP-LDK378-NX
UNII-K418KG2GET
ZYKADIA
ceritinib
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| Structure |
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| Formula |
C28H36ClN5O3S
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| Molecular Weight |
558.148
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| Canonical SMILES |
CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
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| 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)
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| InChIKey |
VERWOWGGCGHDQE-UHFFFAOYSA-N
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| CAS |
1032900-25-6
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01203, ALK tyrosine kinase receptor
Cell-based Assay
Biochemical Assays
Protein ID: PT01546, ATP-dependent translocase ABCB1
Protein ID: PT00922, Epidermal growth factor receptor
Cell-based Assay
Protein ID: PT01101, Insulin receptor
Protein ID: PT01204, Receptor-type tyrosine-protein kinase FLT3
Cell Viability or Cytotoxicity Assay
Clinical Information about the Compound