iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1546

Identifiers

  • Canonical SMILES: 
    Nc1nnc(o1)-c1nc(-c2ccsc2)n(c1-c1ccc(F)c(Cl)c1)-c1cccc(Cl)c1F
  • InChi: 
    InChI=1S/C21H11Cl2F2N5OS/c22-12-2-1-3-15(16(12)25)30-18(10-4-5-14(24)13(23)8-10)17(20-28-29-21(26)31-20)27-19(30)11-6-7-32-9-11/h1-9H,(H2,26,29)
  • InChiKey: 
    YOYGDUJRBBUVBT-UHFFFAOYSA-N

External links


67031850

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. 226

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.57 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 489.00 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 5.17
TPSA 82.76
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 226 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 8.57
Ta Structure Name Drugbank ID
0.3737 Otenabant DB11745
0.3732 Ralimetinib DB11787
0.3656 Azeliragon DB12689
0.3623 Cimicoxib DB05095
0.3615 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.3605 Dilmapimod DB12140
0.3593 TAS-117 DB15054
0.3591 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.3590 Selonsertib DB14916
0.3508 Tegobuvir DB11852
0.3492 LY-2584702 DB12690
0.3471 CVT-6883 DB05936
0.3423 Flumazenil DB01205
0.3422 Samatasvir DB12660
0.3420 Atorvastatin DB01076