iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 511

Identifiers

  • Canonical SMILES: 
    CCOc1cc(ccc1C1=N[C@H]([C@@H](N1C(=O)N1CCC(CC1)C(=O)OC)c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(F)(F)F
  • IUPAC name: 
    methyl 1-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperidine-4-carboxylate
  • InChi: 
    InChI=1S/C32H30Cl2F3N3O4/c1-3-44-26-18-22(32(35,36)37)8-13-25(26)29-38-27(19-4-9-23(33)10-5-19)28(20-6-11-24(34)12-7-20)40(29)31(42)39-16-14-21(15-17-39)30(41)43-2/h4-13,18,21,27-28H,3,14-17H2,1-2H3/t27-,28-/m0/s1
  • InChiKey: 
    OCJNCKPZMYMQPW-NSOVKSMOSA-N

External links


168318194
9333144

External search

Bibliography (1)

Publication Name
Gregory Jay Haley, Norman Kong, Emily Aijun Liu, Klaus B. Simonsen, Binh Thanh Vu, Stephen Evan Webber, F. Hoffmann-La Roche Ag. . Cis-2,4,5-triaryl-imidazolines None. 16

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.76 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 647.16 g/mol
HBA 7
HBD 0
HBA + HBD 7
AlogP 7.29
TPSA 71.44
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
WO2005003097 16 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.76
Ta Structure Name Drugbank ID
0.8028 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.7812 RO-5045337 DB14793
0.7156 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.4244 Sorbinil DB02712
0.4124 Fidarestat DB02021
0.4124 (S,R)-fidarestat DB02101
0.3904 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one DB07874
0.3851 PCO-371 DB14946
0.3846 Idanpramine DB13276
0.3831 Irbesartan DB01029
0.3783 [N-[N-(4-Methoxy-2,3,6-trimethylphenylsulfonyl)-L-aspartyl]-D-(4-amidino-phenylalanyl)]-piperidine DB03081
0.3782 Atrasentan DB06199
0.3750 Atecegatran metoxil DB12507
0.3730 CC-220 DB12101
0.3717 AGG-523 DB15460