iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2057

Identifiers

  • Canonical SMILES: 
    COc1ccc(C[C@@H]2O[C@H]([C@H](N(C)C2=O)c2ccc(Br)cc2)c2ccc(Br)cc2)cc1
  • IUPAC name: 
    (2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-methoxyphenyl)methyl]-4-methylmorpholin-3-one
  • InChi: 
    InChI=1S/C25H23Br2NO3/c1-28-23(17-5-9-19(26)10-6-17)24(18-7-11-20(27)12-8-18)31-22(25(28)29)15-16-3-13-21(30-2)14-4-16/h3-14,22-24H,15H2,1-2H3/t22-,23+,24-/m0/s1
  • InChiKey: 
    JQFPMGMYKYPPLI-VXNXHJTFSA-N

External links


71663335
CHEMBL2347381

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 14

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.72 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 543.00 g/mol
HBA 4
HBD 0
HBA + HBD 4
AlogP 6.24
TPSA 38.77
RB 5
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 14 MDM2
P56273 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 5.72
Ta Structure Name Drugbank ID
0.5638 Tiropramide DB13091
0.5291 2,5-dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide] DB04190
0.5284 N,N-[2,5-O-Dibenzyl-glucaryl]-DI-[1-amino-indan-2-OL] DB01887
0.5229 Trimebutine DB09089
0.5088 Firategrast DB12732
0.5084 N,N-[2,5-O-di-2-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol] DB02629
0.5031 Basifungin DB14058
0.5027 Moexipril DB00691
0.5000 Emodepside DB11403
0.5000 MK-0767 DB12055
0.5000 {3-[3-(3,4-Dimethoxy-Phenyl)-1-(1-{1-[2-(3,4,5-Trimethoxy-Phenyl)-Butyryl]-Piperidin-2yl}-Vinyloxy)-Propyl]-Phenoxy}-Acetic Acid DB01723
0.4937 2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID DB07663
0.4906 PHENYLALANYLAMINODI(ETHYLOXY)ETHYL BENZENESULFONAMIDEAMINOCARBONYLBENZENESULFONAMIDE DB07710
0.4892 Inhibitor BEA388 DB04255
0.4840 Rimiducid DB04974