RG7112   Click here for help

GtoPdb Ligand ID: 9599

PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: RG7112 is a clinical small-molecule MDM2 inhibitor designed to occupy the p53-binding pocket. In cancer cells expressing wild-type p53, this compound stabilizes it and activates the p53 pathway, leading to cell cycle arrest, apoptosis, and inhibition or regression of human tumour xenografts [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 0
Rotatable bonds 12
Topological polar surface area 90.9
Molecular weight 726.28
XLogP 8.45
No. Lipinski's rules broken 1
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Canonical SMILES CCOc1cc(ccc1C1=NC(C(N1C(=O)N1CCN(CC1)CCCS(=O)(=O)C)(C)c1ccc(cc1)Cl)(C)c1ccc(cc1)Cl)C(C)(C)C
Isomeric SMILES CCOc1cc(ccc1C1=N[C@@]([C@@](N1C(=O)N1CCN(CC1)CCCS(=O)(=O)C)(C)c1ccc(cc1)Cl)(C)c1ccc(cc1)Cl)C(C)(C)C
InChI InChI=1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
ChEMBL Ligand CHEMBL2386346
GtoPdb PubChem SID 340590229
PubChem CID 57406853
RCSB PDB Ligand 1F0
Search Google for chemical match using the InChIKey QBGKPEROWUKSBK-QPPIDDCLSA-N
Search Google for chemicals with the same backbone QBGKPEROWUKSBK
UniChem Compound Search for chemical match using the InChIKey QBGKPEROWUKSBK-QPPIDDCLSA-N
UniChem Connectivity Search for chemical match using the InChIKey QBGKPEROWUKSBK-QPPIDDCLSA-N
Wikipedia Q27287118