iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 474

Identifiers

  • Canonical SMILES: 
    COc1ccc(C2=N[C@](C)([C@H](N2C(=O)N2CCN(CC2)C(C)=O)c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(OC(C)C)c1
  • IUPAC name: 
    1-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazole-3-carbonyl]piperazin-1-yl]ethanone
  • InChi: 
    InChI=1S/C33H36Cl2N4O4/c1-21(2)43-29-20-27(42-5)14-15-28(29)31-36-33(4,24-8-12-26(35)13-9-24)30(23-6-10-25(34)11-7-23)39(31)32(41)38-18-16-37(17-19-38)22(3)40/h6-15,20-21,30H,16-19H2,1-5H3/t30-,33+/m1/s1
  • InChiKey: 
    KNUFXSLNQSMRKU-NDKRRWIDSA-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. 190

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.32 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 622.21 g/mol
HBA 8
HBD 0
HBA + HBD 8
AlogP 5.80
TPSA 74.68
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 190 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.32
Ta Structure Name Drugbank ID
0.9946 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.8832 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.8373 RO-5045337 DB14793
0.4058 Idanpramine DB13276
0.3908 PCO-371 DB14946
0.3902 Copanlisib DB12483
0.3833 5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE DB07117
0.3800 I-Coeleneterazine DB04146
0.3758 N-Coeleneterazine DB04118
0.3729 Sorbinil DB02712
0.3727 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one DB07874
0.3726 Metralindole DB09306
0.3721 Eticlopride DB15492
0.3684 Br-Coeleneterazine DB02006
0.3667 Timcodar DB12761