iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1364

Identifiers

  • Canonical SMILES: 
    COc1ccc(Cl)cc1-c1c(nc(-c2cccc(C)c2)n1-c1cc(Cl)ccc1C)C#N
  • InChi: 
    InChI=1S/C25H19Cl2N3O/c1-15-5-4-6-17(11-15)25-29-21(14-28)24(20-12-18(26)9-10-23(20)31-3)30(25)22-13-19(27)8-7-16(22)2/h4-13H,1-3H3
  • InChiKey: 
    FHYTWNSDJXSZFB-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. 68

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.51 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 447.09 g/mol
HBA 4
HBD 0
HBA + HBD 4
AlogP 6.84
TPSA 50.84
RB 2
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 68 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.51
Ta Structure Name Drugbank ID
0.5366 Azeliragon DB12689
0.4832 Cimicoxib DB05095
0.4378 TAS-117 DB15054
0.3982 N-6022 DB12206
0.3974 Miransertib DB14982
0.3965 Velpatasvir DB11613
0.3944 5-(Aminomethyl)-6-(2,4-Dichlorophenyl)-2-(3,5-Dimethoxyphenyl)Pyrimidin-4-Amine DB02004
0.3926 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.3918 ONT-093 DB14069
0.3899 Basimglurant DB11833
0.3893 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.3835 TG100-115 DB05552
0.3785 Tegobuvir DB11852
0.3785 Elbasvir DB11574
0.3784 Telmisartan DB00966