iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1452

Identifiers

  • Canonical SMILES: 
    NC(=O)c1nc(-c2ccccc2F)n(c1-c1cccc(Cl)c1)-c1cccc(Cl)c1
  • InChi: 
    InChI=1S/C22H14Cl2FN3O/c23-14-6-3-5-13(11-14)20-19(21(26)29)27-22(17-9-1-2-10-18(17)25)28(20)16-8-4-7-15(24)12-16/h1-12H,(H2,26,29)
  • InChiKey: 
    HACSGRDYTYKDCL-UHFFFAOYSA-N

External links


67954298

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. 112

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 4.83 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 425.05 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 5.13
TPSA 60.91
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 112 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.83
Ta Structure Name Drugbank ID
0.4574 Flumazenil DB01205
0.4541 Cimicoxib DB05095
0.4434 Azeliragon DB12689
0.4346 AZD-7687 DB14949
0.4324 4-[4-(4-Fluorophenyl)-2-[4-[(R)-methylsulfinyl]phenyl]-1H-imidazol-5-yl]pyridine DB08521
0.4324 Conivaptan DB00872
0.4271 PF-03463275 DB11993
0.4203 Basimglurant DB11833
0.4199 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide DB03509
0.4192 Iomazenil DB14971
0.4126 L-778123 DB07227
0.4018 Midazolam DB00683
0.4011 4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)-IMIDAZOLE DB08522
0.4000 Ralimetinib DB11787
0.3983 Atorvastatin DB01076