iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2065

Identifiers

  • Canonical SMILES: 
    OC(=O)CC[C@@H]1O[C@H]([C@H](N(CC2CC2)C1=O)c1ccc(Cl)cc1)c1cccc(Cl)c1
  • IUPAC name: 
    3-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]propanoic acid
  • InChi: 
    InChI=1S/C23H23Cl2NO4/c24-17-8-6-15(7-9-17)21-22(16-2-1-3-18(25)12-16)30-19(10-11-20(27)28)23(29)26(21)13-14-4-5-14/h1-3,6-9,12,14,19,21-22H,4-5,10-11,13H2,(H,27,28)/t19-,21+,22-/m0/s1
  • InChiKey: 
    RTDZBLVTLREENZ-NNWRFLSQSA-N

External links


71663698
CHEMBL2347391

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 25

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.89 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 447.10 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 4.84
TPSA 69.67
RB 7
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 25 MDM2
P56273 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 5.89
Ta Structure Name Drugbank ID
0.5965 2,5-dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide] DB04190
0.5943 N,N-[2,5-O-Dibenzyl-glucaryl]-DI-[1-amino-indan-2-OL] DB01887
0.5730 N,N-[2,5-O-di-2-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol] DB02629
0.5683 Inhibitor BEA388 DB04255
0.5402 Rolapitant DB09291
0.5301 Tosedostat DB11781
0.5276 Basifungin DB14058
0.5274 Radafaxine DB11790
0.5063 AZD-9164 DB12115
0.5062 (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)ethanoyl)pyrrolidine-2-carboxamide DB07088
0.5060 Emodepside DB11403
0.5033 Saredutant DB06660
0.5028 AMG-232 DB15299
0.5000 (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)ethanoyl)pyrrolidine-2-carboxamide DB07091
0.4968 Osanetant DB04872