iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1219

Identifiers

  • Canonical SMILES: 
    CNC(=O)c1nc(-c2ccccc2)n(c1-c1cccc(Cl)c1)-c1ccc(F)c(Cl)c1
  • InChi: 
    InChI=1S/C23H16Cl2FN3O/c1-27-23(30)20-21(15-8-5-9-16(24)12-15)29(17-10-11-19(26)18(25)13-17)22(28-20)14-6-3-2-4-7-14/h2-13H,1H3,(H,27,30)
  • InChiKey: 
    IQHHILFTQICPRQ-UHFFFAOYSA-N

External links


67031917

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. 138

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.52 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 138 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.52
Ta Structure Name Drugbank ID
0.4977 Flumazenil DB01205
0.4660 PF-03463275 DB11993
0.4454 Iomazenil DB14971
0.4418 L-778123 DB07227
0.4413 Cimicoxib DB05095
0.4400 Conivaptan DB00872
0.4378 Azeliragon DB12689
0.4354 Basimglurant DB11833
0.4213 AZD-7687 DB14949
0.4188 4-[4-(4-Fluorophenyl)-2-[4-[(R)-methylsulfinyl]phenyl]-1H-imidazol-5-yl]pyridine DB08521
0.4115 Atorvastatin DB01076
0.4064 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide DB03509
0.4018 Ralimetinib DB11787
0.3965 Miransertib DB14982
0.3957 Otenabant DB11745