iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2058

Identifiers

  • Canonical SMILES: 
    COc1cccc(C[C@@H]2O[C@H]([C@H](N(C)C2=O)c2ccc(Br)cc2)c2ccc(Br)cc2)c1
  • IUPAC name: 
    (2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(3-methoxyphenyl)methyl]-4-methylmorpholin-3-one
  • InChi: 
    InChI=1S/C25H23Br2NO3/c1-28-23(17-6-10-19(26)11-7-17)24(18-8-12-20(27)13-9-18)31-22(25(28)29)15-16-4-3-5-21(14-16)30-2/h3-14,22-24H,15H2,1-2H3/t22-,23+,24-/m0/s1
  • InChiKey: 
    FCOPQZKTHYVUEK-VXNXHJTFSA-N

External links


71663336
CHEMBL2347382

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 15

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.68 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 15 MDM2
P56273 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 5.68
Ta Structure Name Drugbank ID
0.5355 Tiropramide DB13091
0.5217 Moexipril DB00691
0.5191 {3-[3-(3,4-Dimethoxy-Phenyl)-1-(1-{1-[2-(3,4,5-Trimethoxy-Phenyl)-Butyryl]-Piperidin-2yl}-Vinyloxy)-Propyl]-Phenoxy}-Acetic Acid DB01723
0.5159 Trimebutine DB09089
0.5141 2,5-dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide] DB04190
0.5138 N,N-[2,5-O-Dibenzyl-glucaryl]-DI-[1-amino-indan-2-OL] DB01887
0.5115 Firategrast DB12732
0.5036 Oxyfedrine DB13398
0.5026 Rimiducid DB04974
0.4974 3-[(3-sec-butyl-4-hydroxybenzoyl)amino]azepan-4-yl 4-(2-hydroxy-5-methoxybenzoyl)benzoate DB02155
0.4969 Bedoradrine DB05590
0.4950 Bicuculline DB11562
0.4946 N,N-[2,5-O-di-2-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol] DB02629
0.4944 Moexiprilat DB14210
0.4878 Basifungin DB14058