iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1047

Identifiers

  • Canonical SMILES: 
    COc1ccc(Cl)cc1-c1c(nc(-c2cccc(C)n2)n1-c1cccc(Cl)c1F)C(N)=O
  • InChi: 
    InChI=1S/C23H17Cl2FN4O2/c1-12-5-3-7-16(28-12)23-29-20(22(27)31)21(14-11-13(24)9-10-18(14)32-2)30(23)17-8-4-6-15(25)19(17)26/h3-11H,1-2H3,(H2,27,31)
  • InChiKey: 
    FGYUTAGFGDWHCT-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. 193

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.35 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 470.07 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 4.14
TPSA 83.03
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 193 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.35
Ta Structure Name Drugbank ID
0.4486 Azeliragon DB12689
0.4458 Cimicoxib DB05095
0.4198 TAS-117 DB15054
0.4183 Elbasvir DB11574
0.4160 Flumazenil DB01205
0.4123 Velpatasvir DB11613
0.4055 Miransertib DB14982
0.4030 Lorecivivint DB14883
0.3992 Ralimetinib DB11787
0.3946 Conivaptan DB00872
0.3934 Vactosertib DB15310
0.3926 L-778123 DB07227
0.3902 Merestinib DB12381
0.3887 Eluxadoline DB09272
0.3878 Basimglurant DB11833