iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1101

Identifiers

  • Canonical SMILES: 
    CCOc1cc(Cl)c(cc1C1=N[C@H]([C@H](N1C(=O)N1CCN(CCS(C)(=O)=O)CC1)c1ccc(Cl)cc1)c1ccc(Cl)cc1)S(=O)(=O)N1CCCC1
  • IUPAC name: 
    [(4S,5R)-2-(4-chloro-2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
  • InChi: 
    InChI=1S/C35H40Cl3N5O6S2/c1-3-49-30-23-29(38)31(51(47,48)42-14-4-5-15-42)22-28(30)34-39-32(24-6-10-26(36)11-7-24)33(25-8-12-27(37)13-9-25)43(34)35(44)41-18-16-40(17-19-41)20-21-50(2,45)46/h6-13,22-23,32-33H,3-5,14-21H2,1-2H3/t32-,33+/m0/s1
  • InChiKey: 
    QUNKBKNFZHLFOZ-JHOUSYSJSA-N

External links


11679474
9854203

External search

Bibliography (1)

Publication Name
Nader Fotouhi, Gregory Jay Haley, Klaus B. Simonsen, Binh Thanh Vu, Stephen Evan Webber, F.Hoffmann-La Roche Ag. . Cis-2,4,5-triaryl-imidazolines and their use as anti-cancer medicaments None. 174

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.30 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 795.15 g/mol
HBA 11
HBD 0
HBA + HBD 11
AlogP 4.78
TPSA 119.90
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
WO2006097261 174 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 8.30
Ta Structure Name Drugbank ID
0.7205 RO-5045337 DB14793
0.7085 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.6371 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.4246 [N-[N-(4-Methoxy-2,3,6-trimethylphenylsulfonyl)-L-aspartyl]-D-(4-amidino-phenylalanyl)]-piperidine DB03081
0.4000 PCO-371 DB14946
0.3822 Anatibant DB05038
0.3750 WX-UK1 DB05476
0.3736 Nelivaptan DB12643
0.3706 Relcovaptan DB13929
0.3704 Veralipride DB13523
0.3701 Sulpiride DB00391
0.3655 Tenapanor DB11761
0.3653 Glyburide DB01016
0.3650 N-Alpha-(2-Naphthylsulfonyl)-N(3-Amidino-L-Phenylalaninyl)-4-Acetyl-Piperazine DB04125
0.3643 1-Benzyl-3-(4-Methoxy-Benzenesulfonyl)-6-Oxo-Hexahydro-Pyrimidine-4-Carboxylic Acid Hydroxyamide DB04140