iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 79

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(N)(=O)=O
  • IUPAC name: 
    5-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-2-chloro-4-ethoxybenzenesulfonamide
  • InChi: 
    InChI=1S/C34H37Cl3N6O6S/c1-2-49-28-20-27(37)29(50(38,46)47)19-26(28)33-39-31(22-3-7-24(35)8-4-22)32(23-5-9-25(36)10-6-23)43(33)34(45)42-13-11-40(12-14-42)21-30(44)41-15-17-48-18-16-41/h3-10,19-20,31-32H,2,11-18,21H2,1H3,(H2,38,46,47)/t31-,32+/m0/s1
  • InChiKey: 
    GSNCDUDXCDSSAU-AJQTZOPKSA-N

External links


11856773
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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. 34

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.05 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 762.16 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 4.15
TPSA 138.08
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 34 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 8.05
Ta Structure Name Drugbank ID
0.7586 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.7407 RO-5045337 DB14793
0.7083 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.3950 [N-[N-(4-Methoxy-2,3,6-trimethylphenylsulfonyl)-L-aspartyl]-D-(4-amidino-phenylalanyl)]-piperidine DB03081
0.3817 Copanlisib DB12483
0.3802 Sulpiride DB00391
0.3778 PCO-371 DB14946
0.3692 Veralipride DB13523
0.3690 4-Morpholin-4-Yl-Piperidine-1-Carboxylic Acid [1-(3-Benzenesulfonyl-1-Propyl-Allylcarbamoyl)-2-Phenylethyl]-Amide DB02243
0.3672 Nalpha-(2-Naphthylsulfonylglycyl)-3-Amidino-D,L-Phenylalanine-Isopropylester DB01737
0.3645 I-Coeleneterazine DB04146
0.3606 N-Coeleneterazine DB04118
0.3588 Glyburide DB01016
0.3576 Ramoplanin DB04952
0.3574 Ganirelix DB06785