iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 384

Identifiers

  • Canonical SMILES: 
    CCOc1cc(ccc1C1=N[C@H]([C@H](N1C(=O)N1CCNC(=O)C1)c1ccc(Cl)cc1)c1ccc(Cl)cc1)N(C(=O)N1CCNC(=O)C1)S(C)(=O)=O
  • IUPAC name: 
    N-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-ethoxyphenyl]-N-methylsulfonyl-3-oxopiperazine-1-carboxamide
  • InChi: 
    InChI=1S/C34H35Cl2N7O7S/c1-3-50-27-18-25(43(51(2,48)49)34(47)41-17-15-38-29(45)20-41)12-13-26(27)32-39-30(21-4-8-23(35)9-5-21)31(22-6-10-24(36)11-7-22)42(32)33(46)40-16-14-37-28(44)19-40/h4-13,18,30-31H,3,14-17,19-20H2,1-2H3,(H,37,44)(H,38,45)/t30-,31+/m0/s1
  • InChiKey: 
    UVVCOVRTRJUEEZ-IOWSJCHKSA-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. 275

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.51 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 755.17 g/mol
HBA 14
HBD 2
HBA + HBD 16
AlogP 2.11
TPSA 161.03
RB 6
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 275 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.51
Ta Structure Name Drugbank ID
0.7231 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.7143 RO-5045337 DB14793
0.6496 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.4620 PCO-371 DB14946
0.3925 Copanlisib DB12483
0.3836 Olcegepant DB04869
0.3771 2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE) DB04606
0.3722 Glyburide DB01016
0.3716 5-{3-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2-METHYL-PHENOXY}-PENTANOIC ACID DB04645
0.3706 OTL-38 DB15413
0.3694 Tarazepide DB06435
0.3631 Nelivaptan DB12643
0.3628 PRI-724 DB15034
0.3583 Bentiromide DB00522
0.3566 EC-17 DB12559