Ceritinib
5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
Molecular Identity
Ceritinib
5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID: 57379345
Ceritinib is a member of the class of aminopyrimidines that is 2,6-diamino-5-chloropyrimidine in which the amino groups at positions 2 and 6 are respectively carrying 2-methoxy-4-(piperidin-4-yl)-5-methylphenyl and 2-(isopropylsulfonyl)phenyl substituents. Used for the treatment of ALK-positive metastatic non-small cell lung cancer. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of piperidines, an aromatic ether, a sulfone, an organochlorine compound, an aminopyrimidine and a secondary amino compound.
2D Structure
Properties
C28H36ClN5O3S
Molecular Formula
558.10
Molecular Weight
g/mol
557.2227
Exact Mass
Da
6.4
XLogP
Above Lipinski threshold
114
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
8
H-Bond Acceptors
835
Complexity
SMILES
Canonical SMILES
SMILES: CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)ClIsomeric SMILES
SMILES: CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)ClSynonyms(20)
ceritinib1032900-25-6LDK378ZYKADIALDK-3785-chloro-N2-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)pyrimidine-2,4-diamineNVP-LDK378-NXLDK 378K418KG2GETceritinibumNVP-LDK-378-NX5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamineCHEBI:78432DTXSID107253732,4-Pyrimidinediamine, 5-chloro-N4-(2-((1-methylethyl)sulfonyl)phenyl)-N2-(5-methyl-2-(1-methylethoxy)-4-(4-piperidinyl)phenyl)-
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Ceritinib
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