iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 720

Identifiers

  • Canonical SMILES: 
    Cc1cccc(n1)-c1nc(C(O)=O)c(-c2cccc(Cl)c2)n1-c1cccc(Cl)c1F
  • InChi: 
    InChI=1S/C22H14Cl2FN3O2/c1-12-5-2-9-16(26-12)21-27-19(22(29)30)20(13-6-3-7-14(23)11-13)28(21)17-10-4-8-15(24)18(17)25/h2-11H,1H3,(H,29,30)
  • InChiKey: 
    CFJZRYBEGOAQIE-UHFFFAOYSA-N

External links


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External search

Bibliography (1)

Publication Name
Guido Bold, Pascal Furet, François GESSIER, Joerg Kallen, Lisztwan Joanna Hergovich, Keiichi Masuya, Andrea Vaupel, Novartis Ag. . Tetra-substituted heteroaryl compounds and their use as mdm2 and/or mdm4 modulators None. 197

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.07 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 441.04 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 4.79
TPSA 68.01
RB 3
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
WO2011023677 197 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 7.07
Ta Structure Name Drugbank ID
0.4670 Ralimetinib DB11787
0.4430 Miransertib DB14982
0.4273 Azeliragon DB12689
0.4241 Cimicoxib DB05095
0.4237 Conivaptan DB00872
0.4189 Telmisartan DB00966
0.4174 Flumazenil DB01205
0.4167 Otenabant DB11745
0.4156 Olmesartan DB00275
0.4150 4-[4-(4-Fluorophenyl)-2-[4-[(R)-methylsulfinyl]phenyl]-1H-imidazol-5-yl]pyridine DB08521
0.4072 N-6022 DB12206
0.4061 Selonsertib DB14916
0.4054 Basimglurant DB11833
0.4026 N-[4-(5-fluoro-6-methylpyridin-2-yl)-5-quinoxalin-6-yl-1H-imidazol-2-yl]acetamide DB07152
0.3959 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide DB03509