iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1573

Identifiers

  • Canonical SMILES: 
    CCOc1cc(ccc1C1=N[C@H]([C@@H](N1C(=O)N1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(F)(F)F
  • IUPAC name: 
    3-[1-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
  • InChi: 
    InChI=1S/C37H32Cl2F3N5O3/c1-2-50-31-21-24(37(40,41)42)11-16-28(31)34-44-32(22-7-12-25(38)13-8-22)33(23-9-14-26(39)15-10-23)47(34)36(49)45-19-17-27(18-20-45)46-30-6-4-3-5-29(30)43-35(46)48/h3-16,21,27,32-33H,2,17-20H2,1H3,(H,43,48)/t32-,33-/m0/s1
  • InChiKey: 
    GBEWNNRCXVTBHZ-LQJZCPKCSA-N

External links


168317941

External search

Bibliography (1)

Publication Name
Gregory Jay Haley, Norman Kong, Emily Aijun Liu, Klaus B. Simonsen, Binh Thanh Vu, Stephen Evan Webber, F. Hoffmann-La Roche Ag. . Cis-2,4,5-triaryl-imidazolines None. 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 6.10 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 721.18 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 8.10
TPSA 77.48
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 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2005003097 26 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.10
Ta Structure Name Drugbank ID
0.7206 RO-5045337 DB14793
0.7155 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.6480 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.4270 Telcagepant DB12228
0.4007 Metralindole DB09306
0.3926 Gepotidacin DB12134
0.3880 Copanlisib DB12483
0.3836 Oxatomide DB12877
0.3816 Tirabrutinib DB15227
0.3806 SD146 DB02729
0.3798 PCO-371 DB14946
0.3746 Ganirelix DB06785
0.3720 2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE) DB04606
0.3718 Imazaquin DB04582
0.3705 TAK-448 DB11975