iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2075

Identifiers

  • Canonical SMILES: 
    OC(=O)C[C@H]1C[C@@H]([C@H](N(CC2CC2)C1=O)c1ccc(Cl)cc1)c1cccc(Cl)c1
  • IUPAC name: 
    2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetic acid
  • InChi: 
    InChI=1S/C23H23Cl2NO3/c24-18-8-6-15(7-9-18)22-20(16-2-1-3-19(25)10-16)11-17(12-21(27)28)23(29)26(22)13-14-4-5-14/h1-3,6-10,14,17,20,22H,4-5,11-13H2,(H,27,28)/t17-,20-,22-/m1/s1
  • InChiKey: 
    OMAPWASVHLHIRY-NQSCKRDGSA-N

External links


56591370
CHEMBL2177813
13Q

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 34

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.47 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 431.11 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 5.03
TPSA 60.44
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 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/jm400293z compound 34 MDM2
P56273 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 7.47
10.1021/jm400293z compound 34 MDM2
P56273 		P53
P04637 		Cellular assay EdU Cell Proliferation Assay SJSA-1 pIC50 (half maximal inhibitory concentration, -log10) 5.47
Ta Structure Name Drugbank ID
0.7761 AMG-232 DB15299
0.6891 Osanetant DB04872
0.6486 Dexetimide DB08997
0.6333 Saredutant DB06660
0.6018 Sacubitrilat DB14127
0.5926 6-phenyl-4(R)-(7-phenyl-heptanoylamino)-hexanoic acid DB03471
0.5897 (1S,2S,5S)2-(4-GLUTARIDYLBENZYL)-5-PHENYL-1-CYCLOHEXANOL DB07909
0.5877 Carpropamide DB02946
0.5820 ABC-294640 DB12764
0.5818 Mitiglinide DB01252
0.5769 Dexloxiglumide DB04856
0.5758 (2R,3R,4R,5R)-3,4-Dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(2-phenylethyl)hexanediamide DB02704
0.5667 Sacubitril DB09292
0.5591 D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide DB06919
0.5580 AGG-523 DB15460