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
SMILES / InChI / InChIKey
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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
InChI Key QBGKPEROWUKSBK-QPPIDDCLSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
Database Links Click here for help
ChEMBL Ligand CHEMBL2386346
GtoPdb PubChem SID 340590229
PubChem CID 57406853
RCSB PDB Ligand 1F0
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Wikipedia Q27287118