JN122   Click here for help

GtoPdb Ligand ID: 13126

Synonyms: inhibitor (-)60 [PMID: 38062557] | JN-122
Compound class: Synthetic organic
Comment: JN122 binds to the MDM2 proto-oncogene and prevents its interaction with the p53 tumor suppressor protein. This mechanism drives cell cycle arrest and apoptosis, and antitumour activity is observed in vitro and in vivo [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 90.9
Molecular weight 610.57
XLogP 4.39
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCN1[C@@H](CC(C)(C)C)[C@@]2(CNC3=CC(=CC=C32)Cl)[C@@H](C4=CC=CC(=C4)Cl)[C@@H]1C(=O)NC5=CC=C(C=C5OC)C(=O)O
Isomeric SMILES CCN1[C@H]([C@@]2(CNC3=C2C=CC(=C3)Cl)[C@H]([C@@H]1C(=O)NC4=C(C=C(C=C4)C(=O)O)OC)C5=CC(=CC=C5)Cl)CC(C)(C)C
InChI InChI=1S/C33H37Cl2N3O4/c1-6-38-27(17-32(2,3)4)33(18-36-25-16-22(35)11-12-23(25)33)28(19-8-7-9-21(34)14-19)29(38)30(39)37-24-13-10-20(31(40)41)15-26(24)42-5/h7-16,27-29,36H,6,17-18H2,1-5H3,(H,37,39)(H,40,41)/t27-,28-,29+,33-/m0/s1
InChI Key AJQDQXYTMUFRRF-MKYOLNSUSA-N
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
MDM2 proto-oncogene Hs Inhibitor Binding 9.1 pKi - 1
pKi 9.1 (Ki 7x10-10 M) [1]