iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 200

Identifiers

  • Canonical SMILES: 
    FC(F)(F)c1ccc(O[C@@]2(CCCN(C2)C(=O)C2(CC2)c2ccc(Cl)cc2)C(=O)NCCc2ccccc2)cc1
  • IUPAC name: 
    1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenoxy]piperidine-3-carboxamide
  • InChi: 
    InChI=1S/C31H30ClF3N2O3/c32-25-11-7-23(8-12-25)29(17-18-29)28(39)37-20-4-16-30(21-37,27(38)36-19-15-22-5-2-1-3-6-22)40-26-13-9-24(10-14-26)31(33,34)35/h1-3,5-14H,4,15-21H2,(H,36,38)/t30-/m1/s1
  • InChiKey: 
    YPAQBCLUJBPATB-SSEXGKCCSA-N

External links


168318314

External search

Bibliography (1)

Publication Name
Yaolin Wang, Rumin Zhang, Yao Ma, Brian R. Lahue, Gerald W. Shipps, Jr., Schering Corporation. . Method of using substituted piperidines that increase p53 activity None. 2

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.85 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 570.19 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 6.61
TPSA 58.64
RB 9
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
WO2008005266 2 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.85
Ta Structure Name Drugbank ID
0.5634 (9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid DB07679
0.5460 Lopinavir DB01601
0.5368 PF-03635659 DB12408
0.5278 SR 140333 DB05790
0.5233 Taranabant DB06624
0.5203 Aliskiren DB09026
0.5181 GW-559090 DB06508
0.5135 Fradafiban DB06472
0.5070 KH064 DB04287
0.5000 R-30490 DB09179
0.5000 HT-0712 DB11650
0.5000 Embutramide DB01487
0.4972 Rimiducid DB04974
0.4972 {3-[3-(3,4-Dimethoxy-Phenyl)-1-(1-{1-[2-(3,4,5-Trimethoxy-Phenyl)-Butyryl]-Piperidin-2yl}-Vinyloxy)-Propyl]-Phenoxy}-Acetic Acid DB01723
0.4938 3-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide DB04378