iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1533

Identifiers

  • Canonical SMILES: 
    CNC(=O)c1nc(-c2ccccc2F)n(c1-c1cccc(Cl)c1)-c1cccc(Cl)c1
  • InChi: 
    InChI=1S/C23H16Cl2FN3O/c1-27-23(30)20-21(14-6-4-7-15(24)12-14)29(17-9-5-8-16(25)13-17)22(28-20)18-10-2-3-11-19(18)26/h2-13H,1H3,(H,27,30)
  • InChiKey: 
    WHSADHHJSOMISQ-UHFFFAOYSA-N

External links


67954486

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. 113

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 4.66 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 439.07 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 5.38
TPSA 46.92
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 113 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.66
Ta Structure Name Drugbank ID
0.4844 Flumazenil DB01205
0.4513 PF-03463275 DB11993
0.4469 Conivaptan DB00872
0.4459 Iomazenil DB14971
0.4423 L-778123 DB07227
0.4352 Cimicoxib DB05095
0.4318 Azeliragon DB12689
0.4159 Basimglurant DB11833
0.4150 AZD-7687 DB14949
0.4124 4-[4-(4-Fluorophenyl)-2-[4-[(R)-methylsulfinyl]phenyl]-1H-imidazol-5-yl]pyridine DB08521
0.4122 Atorvastatin DB01076
0.4000 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide DB03509
0.3922 Midazolam DB00683
0.3908 Otenabant DB11745
0.3878 PF-232798 DB14813