iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 55

Identifiers

  • Canonical SMILES: 
    CN1CCN(Cc2ccc(Cl)cc2-c2c(nc(-c3ccccc3)n2-c2cccc(Cl)c2F)-c2nn[nH]n2)CC1
  • InChi: 
    InChI=1S/C28H25Cl2FN8/c1-37-12-14-38(15-13-37)17-19-10-11-20(29)16-21(19)26-25(27-33-35-36-34-27)32-28(18-6-3-2-4-7-18)39(26)23-9-5-8-22(30)24(23)31/h2-11,16H,12-15,17H2,1H3,(H,33,34,35,36)
  • InChiKey: 
    DPFVGTSSGVNUTP-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. 364

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.82 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 562.16 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 4.96
TPSA 78.76
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 364 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.82
Ta Structure Name Drugbank ID
0.4444 Azeliragon DB12689
0.4292 Cimicoxib DB05095
0.3954 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.3936 Ralimetinib DB11787
0.3923 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.3889 Conivaptan DB00872
0.3872 Basimglurant DB11833
0.3817 Losartan DB00678
0.3769 TAS-117 DB15054
0.3769 4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine DB01761
0.3760 N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-amine DB07936
0.3722 Vactosertib DB15310
0.3705 Selonsertib DB14916
0.3682 Forasartan DB01342
0.3678 Radotinib DB12323