iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2063

Identifiers

  • Canonical SMILES: 
    OCC[C@@H]1O[C@H]([C@H](N(CC2CC2)C1=O)c1ccc(Cl)cc1)c1cccc(Cl)c1
  • IUPAC name: 
    (2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-(2-hydroxyethyl)morpholin-3-one
  • InChi: 
    InChI=1S/C22H23Cl2NO3/c23-17-8-6-15(7-9-17)20-21(16-2-1-3-18(24)12-16)28-19(10-11-26)22(27)25(20)13-14-4-5-14/h1-3,6-9,12,14,19-21,26H,4-5,10-11,13H2/t19-,20+,21-/m0/s1
  • InChiKey: 
    BTFDOQOPNARQSS-HBMCJLEFSA-N

External links


71663529
CHEMBL2347388

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 22

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.06 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 419.11 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 4.21
TPSA 49.77
RB 6
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 22 MDM2
P56273 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 6.06
Ta Structure Name Drugbank ID
0.5808 2,5-dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide] DB04190
0.5790 N,N-[2,5-O-Dibenzyl-glucaryl]-DI-[1-amino-indan-2-OL] DB01887
0.5620 Radafaxine DB11790
0.5575 N,N-[2,5-O-di-2-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol] DB02629
0.5531 Inhibitor BEA388 DB04255
0.5034 Saredutant DB06660
0.5000 (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid DB03605
0.4971 Rolapitant DB09291
0.4967 AZD-9164 DB12115
0.4967 Osanetant DB04872
0.4848 Tosedostat DB11781
0.4815 Basifungin DB14058
0.4788 Emodepside DB11403
0.4775 AMG-232 DB15299
0.4762 Benzethidine DB01518