iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 618

Identifiers

  • Canonical SMILES: 
    CCOc1cc(Cl)c(cc1C1=N[C@H]([C@H](N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1)c1ccc(Cl)cc1)c1ccc(Cl)cc1)S(=O)(=O)N1CCCCC1
  • IUPAC name: 
    2-[4-[(4S,5R)-2-(4-chloro-2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
  • InChi: 
    InChI=1S/C39H45Cl3N6O6S/c1-2-54-33-25-32(42)34(55(51,52)47-14-4-3-5-15-47)24-31(33)38-43-36(27-6-10-29(40)11-7-27)37(28-8-12-30(41)13-9-28)48(38)39(50)46-18-16-44(17-19-46)26-35(49)45-20-22-53-23-21-45/h6-13,24-25,36-37H,2-5,14-23,26H2,1H3/t36-,37+/m0/s1
  • InChiKey: 
    CNMWKOBHJHJQCL-PQQNNWGCSA-N

External links


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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. 175

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 830.22 g/mol
HBA 12
HBD 0
HBA + HBD 12
AlogP 5.45
TPSA 115.30
RB 8
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 175 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 8.30
Ta Structure Name Drugbank ID
0.6984 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.6844 RO-5045337 DB14793
0.6538 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.4558 [N-[N-(4-Methoxy-2,3,6-trimethylphenylsulfonyl)-L-aspartyl]-D-(4-amidino-phenylalanyl)]-piperidine DB03081
0.4143 PCO-371 DB14946
0.3968 Anatibant DB05038
0.3957 N-[2-Hydroxy-2-(8-Isopropyl-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-11-Yl)-Ethyl]-N-(3-Methyl-Butyl)-Benzenesulfonamide,Inhibitor 3 DB03768
0.3910 Nalpha-(2-Naphthylsulfonylglycyl)-3-Amidino-D,L-Phenylalanine-Isopropylester DB01737
0.3908 Nelivaptan DB12643
0.3865 WX-UK1 DB05476
0.3863 OXIMINOARYLSULFONAMIDE DB04748
0.3833 2-(11-{2-[Benzenesulfonyl-(3-Methyl-Butyl)-Amino]-1-Hydroxy-Ethyl}-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-8-Yl)-Acetamide, Inhibitor 2 DB02411
0.3814 Tenapanor DB11761
0.3804 N-Alpha-(2-Naphthylsulfonyl)-N-(3-Amidino-L-Phenylalaninyl)-D-Pipecolinic Acid DB04238
0.3801 Relcovaptan DB13929