iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 373

Identifiers

  • Canonical SMILES: 
    Cc1cccc(c1)-c1nc(C(N)=O)c(-c2cccc(Cl)c2)n1-c1cc(Cl)ccc1C
  • InChi: 
    InChI=1S/C24H19Cl2N3O/c1-14-5-3-7-17(11-14)24-28-21(23(27)30)22(16-6-4-8-18(25)12-16)29(24)20-13-19(26)10-9-15(20)2/h3-13H,1-2H3,(H2,27,30)
  • InChiKey: 
    JJBSUFCYBCXXFO-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. 50

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.07 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 435.09 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 5.93
TPSA 60.91
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 50 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.07
Ta Structure Name Drugbank ID
0.4570 AZD-7687 DB14949
0.4514 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide DB03509
0.4504 Flumazenil DB01205
0.4498 Azeliragon DB12689
0.4440 Iomazenil DB14971
0.4318 Conivaptan DB00872
0.4258 Cimicoxib DB05095
0.4128 Miransertib DB14982
0.4078 N-6022 DB12206
0.4067 Telmisartan DB00966
0.4049 L-778123 DB07227
0.3946 ONT-093 DB14069
0.3930 Otenabant DB11745
0.3927 4-[5-(3-IODO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-1H-IMIDAZOL-4-YL]-PYRIDINE DB07607
0.3884 Midazolam DB00683