iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2060

Identifiers

  • Canonical SMILES: 
    CN1[C@@H]([C@@H](OCC1=O)c1cccc(Cl)c1)c1ccc(Cl)cc1
  • IUPAC name: 
    (5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-methylmorpholin-3-one
  • InChi: 
    InChI=1S/C17H15Cl2NO2/c1-20-15(21)10-22-17(12-3-2-4-14(19)9-12)16(20)11-5-7-13(18)8-6-11/h2-9,16-17H,10H2,1H3/t16-,17+/m1/s1
  • InChiKey: 
    ZUYDNBDMQAEZPD-SJORKVTESA-N

External links


71663525
CHEMBL2347384
1MT

External search

Bibliography (1)

Publication Name
Gonzalez-Lopez de Turiso Felix, Sun Daqing, Rew Yosup, Bartberger Michael D., Beck Hilary P., Canon Jude, Chen Ada, Chow David, Correll Tiffany L., Huang Xin, Julian Lisa D., Kayser Frank, Lo Mei-Chu, Long Alexander M., McMinn Dustin, Oliner Jonathan D., Osgood Tao, Powers Jay P., Saiki Anne Y., Schneider Steve, Shaffer Paul, Xiao Shou-Hua, Yakowec Peter, Yan Xuelei, Ye Qiuping, Yu Dongyin, Zhao Xiaoning, Zhou Jing, Medina Julio C., Olson Steven H.. . Rational Design and Binding Mode Duality of MDM2–p53 Inhibitors Journal of Medicinal Chemistry. compound 18

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.74 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 335.05 g/mol
HBA 3
HBD 0
HBA + HBD 3
AlogP 3.85
TPSA 29.54
RB 2
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/jm400293z compound 18 MDM2
P56273 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 5.74
Ta Structure Name Drugbank ID
0.6148 Radafaxine DB11790
0.5398 Phenmetrazine DB00830
0.5398 Phendimetrazine DB01579
0.5000 Saredutant DB06660
0.4965 (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid DB03605
0.4956 Bibenzonium DB13630
0.4929 Osanetant DB04872
0.4922 Benfluorex DB09022
0.4882 N,N-[2,5-O-Dibenzyl-glucaryl]-DI-[1-amino-indan-2-OL] DB01887
0.4880 2,5-dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide] DB04190
0.4798 CP-271485 DB02118
0.4756 Firategrast DB12732
0.4726 2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid DB06922
0.4682 N,N-[2,5-O-di-2-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol] DB02629
0.4663 Inhibitor BEA388 DB04255