iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1336

Identifiers

  • Canonical SMILES: 
    CCOc1cc(ccc1C1=N[C@](C)([C@H](N1C(=O)N1CCN(CC1)C(C)=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(C)(C)C
  • IUPAC name: 
    1-[4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]piperazin-1-yl]ethanone
  • InChi: 
    InChI=1S/C35H40Cl2N4O3/c1-7-44-30-22-26(34(3,4)5)12-17-29(30)32-38-35(6,25-10-15-28(37)16-11-25)31(24-8-13-27(36)14-9-24)41(32)33(43)40-20-18-39(19-21-40)23(2)42/h8-17,22,31H,7,18-21H2,1-6H3/t31-,35+/m1/s1
  • InChiKey: 
    QMBJAMGUDSEDAM-NQVJXQQZSA-N

External links


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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. 177

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.97 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 634.25 g/mol
HBA 7
HBD 0
HBA + HBD 7
AlogP 7.09
TPSA 65.45
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
WO2007063013 177 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.97
Ta Structure Name Drugbank ID
0.9162 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.9050 RO-5045337 DB14793
0.8128 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.3846 Idanpramine DB13276
0.3843 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one DB07874
0.3803 Atecegatran metoxil DB12507
0.3798 Copanlisib DB12483
0.3777 Sorbinil DB02712
0.3754 PCO-371 DB14946
0.3746 I-Coeleneterazine DB04146
0.3713 Irbesartan DB01029
0.3704 N-Coeleneterazine DB04118
0.3674 Mazindol DB00579
0.3657 PRI-724 DB15034
0.3656 Timcodar DB12761