iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2055

Identifiers

  • Canonical SMILES: 
    CN1[C@@H]([C@@H](O[C@@H](Cc2ccc(Br)cc2)C1=O)c1ccc(Br)cc1)c1ccc(Br)cc1
  • IUPAC name: 
    (2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-bromophenyl)methyl]-4-methylmorpholin-3-one
  • InChi: 
    InChI=1S/C24H20Br3NO2/c1-28-22(16-4-10-19(26)11-5-16)23(17-6-12-20(27)13-7-17)30-21(24(28)29)14-15-2-8-18(25)9-3-15/h2-13,21-23H,14H2,1H3/t21-,22+,23-/m0/s1
  • InChiKey: 
    RHWGELPEQKFUHE-ZRBLBEILSA-N

External links


71663333
CHEMBL2347403

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 12

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.82 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 590.90 g/mol
HBA 3
HBD 0
HBA + HBD 3
AlogP 7.17
TPSA 29.54
RB 4
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 12 MDM2
P56273 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 5.82
Ta Structure Name Drugbank ID
0.5583 2,5-dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide] DB04190
0.5569 N,N-[2,5-O-Dibenzyl-glucaryl]-DI-[1-amino-indan-2-OL] DB01887
0.5353 N,N-[2,5-O-di-2-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol] DB02629
0.5333 Basifungin DB14058
0.5294 Emodepside DB11403
0.5200 PHENYLALANYLAMINODI(ETHYLOXY)ETHYL BENZENESULFONAMIDEAMINOCARBONYLBENZENESULFONAMIDE DB07710
0.5141 Inhibitor BEA388 DB04255
0.5110 Benzethidine DB01518
0.5091 Rolapitant DB09291
0.5083 Phenmetrazine DB00830
0.5083 Phendimetrazine DB01579
0.5034 Tiropramide DB13091
0.5000 Quinapril DB00881
0.4962 Eprazinone DB08990
0.4897 methyl 4-bromo-N-[8-(hydroxyamino)-8-oxooctanoyl]-L-phenylalaninate DB08505