iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2051

Identifiers

  • Canonical SMILES: 
    CN1[C@@H]([C@@H](OCC1=O)c1ccc(Br)cc1)c1ccc(Br)cc1
  • IUPAC name: 
    (5R,6S)-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one
  • InChi: 
    InChI=1S/C17H15Br2NO2/c1-20-15(21)10-22-17(12-4-8-14(19)9-5-12)16(20)11-2-6-13(18)7-3-11/h2-9,16-17H,10H2,1H3/t16-,17+/m1/s1
  • InChiKey: 
    OUTBUVLNDIYGFF-SJORKVTESA-N

External links


71663150
CHEMBL2347398

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 6

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.27 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 422.95 g/mol
HBA 3
HBD 0
HBA + HBD 3
AlogP 4.18
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 6 MDM2
P56273 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 5.27
Ta Structure Name Drugbank ID
0.5755 Phenmetrazine DB00830
0.5755 Phendimetrazine DB01579
0.5283 Bibenzonium DB13630
0.5207 Benfluorex DB09022
0.5000 2,5-dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide] DB04190
0.5000 N,N-[2,5-O-Dibenzyl-glucaryl]-DI-[1-amino-indan-2-OL] DB01887
0.4894 Trimebutine DB09089
0.4821 Remacemide DB06458
0.4792 2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID DB07663
0.4790 N,N-[2,5-O-di-2-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol] DB02629
0.4780 Rolapitant DB09291
0.4752 2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid DB06922
0.4734 CP-271485 DB02118
0.4733 Benzethidine DB01518
0.4729 Radafaxine DB11790