iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2285

Identifiers

  • Canonical SMILES: 
    CCC(N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)c1cccc(Cl)c1)c1ccc(Cl)cc1)c1ncccn1
  • IUPAC name: 
    2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[1-(pyrimidin-2-yl)propyl]piperidin-3-yl]acetic acid
  • InChi: 
    InChI=1S/C27H27Cl2N3O3/c1-3-22(25-30-12-5-13-31-25)32-24(17-8-10-19(28)11-9-17)21(18-6-4-7-20(29)14-18)15-27(2,26(32)35)16-23(33)34/h4-14,21-22,24H,3,15-16H2,1-2H3,(H,33,34)/t21-,22?,24-,27-/m1/s1
  • InChiKey: 
    YKFHMVNLZCJNBT-HDDMYPJUSA-N

External links


168317834

External search

Bibliography (1)

Publication Name
Yu Ming, Wang Yingcai, Zhu Jiang, Bartberger Michael D., Canon Jude, Chen Ada, Chow David, Eksterowicz John, Fox Brian, Fu Jiasheng, Gribble Michael, Huang Xin, Li Zhihong, Liu Jiwen (Jim), Lo Mei-chu, McMinn Dustin, Oliner Jonathan D., Osgood Tao, Rew Yosup, Saiki Anne Y., Shaffer Paul, Yan Xuelei, Ye Qiuping, Yu Dongyin, Zhao Xiaoning, Zhou Jing, Olson Steven H., Medina Julio C., Sun Daqing. . Discovery of Potent and Simplified Piperidinone-Based Inhibitors of the MDM2–p53 Interaction ACS Medicinal Chemistry Letters. 7

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.15 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 511.14 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 6.11
TPSA 86.22
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 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/ml500142b 7 MDM2
Q00987 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 8.15
10.1021/ml500142b 7 MDM2
Q00987 		P53
P04637 		Cellular assay EdU Cell Proliferation Assay SJSA-1 cells pIC50 (half maximal inhibitory concentration, -log10) 6.38
Ta Structure Name Drugbank ID
0.6190 AMG-232 DB15299
0.5460 Osanetant DB04872
0.5405 Saquinavir DB01232
0.5405 Yohimbine DB01392
0.5359 CP-320626 DB03383
0.5251 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate DB03744
0.5206 Ispinesib DB06188
0.5134 (7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One DB02191
0.5133 ABC-294640 DB12764
0.5122 SCH-486757 DB12782
0.5098 Metoserpate DB11530
0.5033 Saredutant DB06660
0.5000 N-(R-Carboxy-Ethyl)-Alpha-(S)-(2-Phenylethyl) DB02505
0.4974 Telinavir DB12178
0.4966 Dexetimide DB08997