iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2287

Identifiers

  • Canonical SMILES: 
    CCC(N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)c1cccc(Cl)c1)c1ccc(Cl)cc1)c1cccnc1
  • IUPAC name: 
    2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[1-(pyridin-3-yl)propyl]piperidin-3-yl]acetic acid
  • InChi: 
    InChI=1S/C28H28Cl2N2O3/c1-3-24(20-7-5-13-31-17-20)32-26(18-9-11-21(29)12-10-18)23(19-6-4-8-22(30)14-19)15-28(2,27(32)35)16-25(33)34/h4-14,17,23-24,26H,3,15-16H2,1-2H3,(H,33,34)/t23-,24?,26-,28-/m1/s1
  • InChiKey: 
    FYBDUDQVIFLRNC-PDVAZQOOSA-N

External links


168317832

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. 9

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.82 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 510.15 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 5.35
TPSA 73.33
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 9 MDM2
Q00987 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 7.82
10.1021/ml500142b 9 MDM2
Q00987 		P53
P04637 		Cellular assay EdU Cell Proliferation Assay SJSA-1 cells pIC50 (half maximal inhibitory concentration, -log10) 6.01
Ta Structure Name Drugbank ID
0.6522 AMG-232 DB15299
0.6224 [4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- PYRIDIN-3-YL)-METHANONE DB04764
0.5882 Nicofetamide DB13531
0.5786 ABC-294640 DB12764
0.5705 N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide DB07619
0.5685 Osanetant DB04872
0.5569 5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID DB08493
0.5537 Indinavir DB00224
0.5522 (S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide DB04724
0.5375 Golotimod DB05475
0.5359 Abarelix DB00106
0.5311 Teverelix DB05624
0.5305 Oglufanide DB05779
0.5294 BQ-123 DB12054
0.5251 Acyline DB11906