ceritinib

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 87
Total Number of Articles : 322
PubChem 57379345
Molecular Formula

C28H36ClN5O3S

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)

synonyms
  • ceritinib
  • 1032900-25-6
  • LDK378
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Properties
Property Value
MW 558.1 g/mol
HBD 3
HBA 8
Rotatable Bond Count 9
Exact Mass 557.2227389 g/mol
Monoisotopic Mass 557.2227389 g/mol
Heavy Atom Count 38
Isotope Atom Count 0
Atom Stereo Count 0
Covalent Unit Count 1
Complexity 835
xlogp 6.4
Topological Polar Surface Area 114