IUPAC name
5-chloro-N2-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N4-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine
SMILES
CC(C)OC1=C(NC2=NC(NC3=CC=CC=C3S(=O)(=O)C(C)C)=C(Cl)C=N2)C=C(C)C(=C1)C1CCNCC1
Compound class
Antineoplastic Agents; Protein Kinase Inhibitors; Antineoplastic and Immunomodulating Agents;
Therapeutic area
Ceritinib is a kinase inhibitor indicated for the treatment of patients with anaplastic lymphoma kinase (ALK)-positive metastatic non-small cell lung cancer (NSCLC) who have progressed on or are intolerant to crizotinib. This indication is approved under accelerated approval based on tumor response rate and duration of response. An improvement in survival or disease-related symptoms has not been established. Continued approval for this indication may be contingent upon verification and description of clinical benefit in confirmatory trials.
Common name
Ceritinib
IUPAC name
5-chloro-N2-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N4-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine
SMILES
CC(C)OC1=C(NC2=NC(NC3=CC=CC=C3S(=O)(=O)C(C)C)=C(Cl)C=N2)C=C(C)C(=C1)C1CCNCC1
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)
FORMULA
C28H36ClN5O3S
Common name
Ceritinib
IUPAC name
5-chloro-N2-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N4-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine
Molecular weight
558.135
clogP
4.888
clogS
-9.007
HBond Acceptor
5
HBond Donor
3
Total Polar Surface Area
105.24
Number of Rings
4
Rotatable Bond
9
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00046 | aniline |
|
Nc1ccccc1 | 0.0247 |
| FDBF00088 | p-cresol |
|
Cc1ccc(cc1)O | 0.0134 |
| FDBF00283 | BLAH |
|
S(=O)O | 0.0244 |
| FDBF04032 | 2-(dihydroxy-λ3-sulfanyl)propane |
|
[S](O)(O)C(C)C | 0.0003 |
| FDBF04035 | 5-chloro-N-(m-tolyl)pyrimidin-2-amine |
|
n1c(ncc(c1)Cl)Nc2cc(ccc2)C | 0.0003 |
| FDBF04036 | isopropylsulfonylbenzene |
|
S(=O)(=O)(C(C)C)c1ccccc1 | 0.0003 |
| FDBF04038 | 1-isopropoxy-4-methyl-benzene |
|
c1cc(ccc1OC(C)C)C | 0.0003 |
| FDBF04039 | 5-chloro-N-phenyl-pyrimidin-4-amine |
|
n1cnc(c(c1)Cl)Nc2ccccc2 | 0.0003 |
| FDBF04041 | 2-[(5-chloropyrimidin-2-yl)amino]-4-methyl-phenol |
|
n1c(ncc(c1)Cl)Nc2cc(ccc2O)C | 0.0003 |
| FDBF04042 | 5-chloropyrimidine |
|
n1cncc(c1)Cl | 0.0003 |
