iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 900

Identifiers

  • Canonical SMILES: 
    OC(=O)c1nc(-c2ccccc2F)n(c1-c1cccc(Cl)c1)-c1cccc(Cl)c1
  • InChi: 
    InChI=1S/C22H13Cl2FN2O2/c23-14-6-3-5-13(11-14)20-19(22(28)29)26-21(17-9-1-2-10-18(17)25)27(20)16-8-4-7-15(24)12-16/h1-12H,(H,28,29)
  • InChiKey: 
    XTCHLKUYUTXGDJ-UHFFFAOYSA-N

External links


67031976

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. 111

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.55 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 426.03 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 5.26
TPSA 55.12
RB 4
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 111 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.55
Ta Structure Name Drugbank ID
0.4686 Azeliragon DB12689
0.4657 Cimicoxib DB05095
0.4484 Flumazenil DB01205
0.4372 4-[4-(4-Fluorophenyl)-2-[4-[(R)-methylsulfinyl]phenyl]-1H-imidazol-5-yl]pyridine DB08521
0.4364 Conivaptan DB00872
0.4346 Olmesartan DB00275
0.4295 2-phenyl-1H-imidazole-4-carboxylic acid DB07803
0.4292 Ralimetinib DB11787
0.4106 Basimglurant DB11833
0.4105 Iomazenil DB14971
0.4097 Otenabant DB11745
0.4054 4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)-IMIDAZOLE DB08522
0.4017 Atorvastatin DB01076
0.4011 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide DB03509
0.4000 1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID DB07852