ixazomib   Click here for help

GtoPdb Ligand ID: 8450

Synonyms: MLN-2238 | MLN2238 | Ninlaro®
Approved drug PDB Ligand
ixazomib is an approved drug (FDA (2015), EMA (2016))
Compound class: Synthetic organic
Comment: Ixazomib is the first approved oral proteasome inhibitor. Ixazomib reversibly inhibits 20S proteasome activity. Like bortezomib, ixazomib primarily inhibits the chymotrypsin-like (β5) proteolytic site within the 20S proteasome, but its pharmacokinetics, pharmacodynamics, and antitumor activity are superior to those of bortezomib [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 9
Topological polar surface area 98.66
Molecular weight 360.08
XLogP 2.7
No. Lipinski's rules broken 0
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Canonical SMILES OB(C(NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)CC(C)C)O
Isomeric SMILES OB([C@@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)CC(C)C)O
InChI InChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1
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Molecular structure representations generated using Open Babel