iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2066

Identifiers

  • Canonical SMILES: 
    OC(=O)C[C@H]1O[C@@H]([C@@H](N(CC2CC2)C1=O)c1ccc(Cl)cc1)c1cccc(Cl)c1
  • IUPAC name: 
    2-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]acetic acid
  • InChi: 
    InChI=1S/C22H21Cl2NO4/c23-16-8-6-14(7-9-16)20-21(15-2-1-3-17(24)10-15)29-18(11-19(26)27)22(28)25(20)12-13-4-5-13/h1-3,6-10,13,18,20-21H,4-5,11-12H2,(H,26,27)/t18-,20+,21-/m1/s1
  • InChiKey: 
    PLSLYOZGYCPTIL-HLAWJBBLSA-N

External links


71663699
CHEMBL2347392

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 26

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.13 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 433.08 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 4.56
TPSA 69.67
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 26 MDM2
P56273 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 5.13
Ta Structure Name Drugbank ID
0.5665 2,5-dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide] DB04190
0.5650 N,N-[2,5-O-Dibenzyl-glucaryl]-DI-[1-amino-indan-2-OL] DB01887
0.5444 N,N-[2,5-O-di-2-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol] DB02629
0.5405 Inhibitor BEA388 DB04255
0.5347 Radafaxine DB11790
0.5090 Tosedostat DB11781
0.4944 Rolapitant DB09291
0.4917 AMG-232 DB15299
0.4875 (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid DB03605
0.4859 N-Succinyl Phenylglycine DB03299
0.4843 AZD-9164 DB12115
0.4834 Benzethidine DB01518
0.4805 Saredutant DB06660
0.4747 Osanetant DB04872
0.4702 Basifungin DB14058