iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2056

Identifiers

  • Canonical SMILES: 
    CN1[C@@H]([C@@H](O[C@@H](Cc2ccc(F)cc2)C1=O)c1ccc(Br)cc1)c1ccc(Br)cc1
  • IUPAC name: 
    (2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-4-methylmorpholin-3-one
  • InChi: 
    InChI=1S/C24H20Br2FNO2/c1-28-22(16-4-8-18(25)9-5-16)23(17-6-10-19(26)11-7-17)30-21(24(28)29)14-15-2-12-20(27)13-3-15/h2-13,21-23H,14H2,1H3/t21-,22+,23-/m0/s1
  • InChiKey: 
    ZOPUXVMFTFLAOX-ZRBLBEILSA-N

External links


71663334
CHEMBL2347380

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 13

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 530.98 g/mol
HBA 3
HBD 0
HBA + HBD 3
AlogP 6.55
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 13 MDM2
P56273 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 5.74
Ta Structure Name Drugbank ID
0.5523 N,N-[2,5-O-di-2-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol] DB02629
0.5476 2,5-dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide] DB04190
0.5465 N,N-[2,5-O-Dibenzyl-glucaryl]-DI-[1-amino-indan-2-OL] DB01887
0.5226 Basifungin DB14058
0.5203 AZD-9164 DB12115
0.5094 Emodepside DB11403
0.5055 Inhibitor BEA388 DB04255
0.5000 PHENYLALANYLAMINODI(ETHYLOXY)ETHYL BENZENESULFONAMIDEAMINOCARBONYLBENZENESULFONAMIDE DB07710
0.5000 Rolapitant DB09291
0.4895 Benzethidine DB01518
0.4841 Phenmetrazine DB00830
0.4841 Phendimetrazine DB01579
0.4839 Tiropramide DB13091
0.4826 Firategrast DB12732
0.4821 Quinapril DB00881