iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1375

Identifiers

  • Canonical SMILES: 
    CCOc1cc(ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(N1C(=O)N1CCN(CC(N)=O)CC1)c1ccc(Cl)cc1)S(=O)(=O)N1CCCC1
  • IUPAC name: 
    2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]acetamide
  • InChi: 
    InChI=1S/C36H42Cl2N6O5S/c1-4-49-31-23-29(50(47,48)43-17-5-6-18-43)15-16-30(31)33-40-35(2,25-7-11-27(37)12-8-25)36(3,26-9-13-28(38)14-10-26)44(33)34(46)42-21-19-41(20-22-42)24-32(39)45/h7-16,23H,4-6,17-22,24H2,1-3H3,(H2,39,45)/t35-,36+/m0/s1
  • InChiKey: 
    TZDPSOZRMMPYOY-MPQUPPDSSA-N

External links


16118979
17276180

External search

Bibliography (1)

Publication Name
Qingjie Ding, Bradford James Graves, Norman Kong, Jin-Jun Liu, Allen John Lovey, Giacomo Pizzolato, John Lawson Roberts, Sung-Sau So, Binh Thanh Vu, Peter Michael Wovkulich, F. Hoffmann-La Roche Ag. . 2,4,5-triphenyl imidazoline derivatives as inhibitors of the interaction between p53 and mdm2 proteins for use as anticancer agents None. 35

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.77 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 740.23 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 4.73
TPSA 128.85
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
WO2007063013 35 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.77
Ta Structure Name Drugbank ID
0.7686 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.7427 RO-5045337 DB14793
0.6888 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.4197 [N-[N-(4-Methoxy-2,3,6-trimethylphenylsulfonyl)-L-aspartyl]-D-(4-amidino-phenylalanyl)]-piperidine DB03081
0.4131 PCO-371 DB14946
0.4100 WX-UK1 DB05476
0.4064 Glyburide DB01016
0.4016 N-Alpha-(2-Naphthylsulfonyl)-N(3-Amidino-L-Phenylalaninyl)-4-Acetyl-Piperazine DB04125
0.4016 [2,4,6-Triisopropyl-Phenylsulfonyl-L-[3-Amidino-Phenylalanine]]-Piperazine-N'-Beta-Alanine DB04172
0.3940 Upamostat DB13052
0.3931 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
0.3882 OXIMINOARYLSULFONAMIDE DB04748
0.3880 Nalpha-(2-Naphthylsulfonylglycyl)-3-Amidino-D,L-Phenylalanine-Isopropylester DB01737
0.3858 Relcovaptan DB13929
0.3854 Anatibant DB05038