iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1547

Identifiers

  • Canonical SMILES: 
    CCOc1nc(ncc1C1=N[C@H]([C@H](N1C(=O)N1CCN(CCS(C)(=O)=O)CC1)c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(F)(F)F
  • IUPAC name: 
    [(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
  • InChi: 
    InChI=1S/C30H31Cl2F3N6O4S/c1-3-45-27-23(18-36-28(38-27)30(33,34)35)26-37-24(19-4-8-21(31)9-5-19)25(20-6-10-22(32)11-7-20)41(26)29(42)40-14-12-39(13-15-40)16-17-46(2,43)44/h4-11,18,24-25H,3,12-17H2,1-2H3/t24-,25+/m0/s1
  • InChiKey: 
    BWARELALGBCBIF-LOSJGSFVSA-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-4, 5-biaryl-2-heterocyclic-imidazolines as mdm2 inhibitors None. 6

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.54 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 698.15 g/mol
HBA 10
HBD 0
HBA + HBD 10
AlogP 5.10
TPSA 108.30
RB 9
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
WO2007082805 6 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.54
Ta Structure Name Drugbank ID
0.6800 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.6795 RO-5045337 DB14793
0.6293 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.3889 Copanlisib DB12483
0.3786 PF-06821497 DB14799
0.3597 Metralindole DB09306
0.3583 OTL-38 DB15413
0.3515 PCO-371 DB14946
0.3505 PRI-724 DB15034
0.3469 5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE DB07117
0.3448 Imazaquin DB04582
0.3440 ONO-2952 DB14802
0.3426 JNJ-54175446 DB15358
0.3425 EC-17 DB12559
0.3375 Telotristat DB14218