iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 483

Identifiers

  • Canonical SMILES: 
    COc1ccc(Cl)cc1-c1c(nc(-c2cccc(C)n2)n1-c1cccc(Cl)c1F)-c1nn[nH]n1
  • InChi: 
    InChI=1S/C23H16Cl2FN7O/c1-12-5-3-7-16(27-12)23-28-20(22-29-31-32-30-22)21(14-11-13(24)9-10-18(14)34-2)33(23)17-8-4-6-15(25)19(17)26/h3-11H,1-2H3,(H,29,30,31,32)
  • InChiKey: 
    QXULIAIOWSNMQM-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. 195

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.60 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 495.08 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 5.83
TPSA 94.40
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 195 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.60
Ta Structure Name Drugbank ID
0.4721 Azeliragon DB12689
0.4569 Cimicoxib DB05095
0.4251 Ralimetinib DB11787
0.4235 TAS-117 DB15054
0.4089 Miransertib DB14982
0.4015 Vactosertib DB15310
0.3931 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.3908 Basimglurant DB11833
0.3902 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.3889 Elbasvir DB11574
0.3885 Selonsertib DB14916
0.3871 Taselisib DB12108
0.3831 Velpatasvir DB11613
0.3802 4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine DB01761
0.3797 Lorecivivint DB14883