iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 856

Identifiers

  • Canonical SMILES: 
    CCOc1ccc(cc1C1=N[C@H]([C@H](N1C(=O)N1CCN(CC(=O)NC)CC1)c1ccc(Cl)cc1)c1ccc(Cl)cc1)S(=O)(=O)N[C@H](C)COC
  • IUPAC name: 
    2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-(1-methoxypropan-2-ylsulfamoyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methylacetamide
  • InChi: 
    InChI=1S/C35H42Cl2N6O6S/c1-5-49-30-15-14-28(50(46,47)40-23(2)22-48-4)20-29(30)34-39-32(24-6-10-26(36)11-7-24)33(25-8-12-27(37)13-9-25)43(34)35(45)42-18-16-41(17-19-42)21-31(44)38-3/h6-15,20,23,32-33,40H,5,16-19,21-22H2,1-4H3,(H,38,44)/t23-,32+,33-/m1/s1
  • InChiKey: 
    CEMZGRKTHBDBFV-UMJMCJBLSA-N

External links


168318047

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. 130

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.24 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 744.23 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 4.13
TPSA 132.88
RB 11
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 130 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.24
Ta Structure Name Drugbank ID
0.7458 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.7218 RO-5045337 DB14793
0.6761 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.4400 [N-[N-(4-Methoxy-2,3,6-trimethylphenylsulfonyl)-L-aspartyl]-D-(4-amidino-phenylalanyl)]-piperidine DB03081
0.4088 Tenapanor DB11761
0.3994 PCO-371 DB14946
0.3882 Nalpha-(2-Naphthylsulfonylglycyl)-3-Amidino-D,L-Phenylalanine-Isopropylester DB01737
0.3838 WX-UK1 DB05476
0.3829 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
0.3818 Relcovaptan DB13929
0.3793 Glyburide DB01016
0.3740 N-Alpha-(2-Naphthylsulfonyl)-N(3-Amidino-L-Phenylalaninyl)-4-Acetyl-Piperazine DB04125
0.3740 Sulpiride DB00391
0.3706 OXIMINOARYLSULFONAMIDE DB04748
0.3705 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