iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1081

Identifiers

  • Canonical SMILES: 
    CNc1nnc(o1)-c1nc(C2CCCCC2)n(c1-c1ccc(F)c(Cl)c1)-c1cccc(Cl)c1F
  • InChi: 
    InChI=1S/C24H21Cl2F2N5O/c1-29-24-32-31-23(34-24)20-21(14-10-11-17(27)16(26)12-14)33(18-9-5-8-15(25)19(18)28)22(30-20)13-6-3-2-4-7-13/h5,8-13H,2-4,6-7H2,1H3,(H,29,32)
  • InChiKey: 
    ANDKHKGFXJCTPB-UHFFFAOYSA-N

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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. 344

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.05 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 503.11 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 5.82
TPSA 68.77
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 344 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 8.05
Ta Structure Name Drugbank ID
0.4706 Azeliragon DB12689
0.4352 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.4281 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.4254 LY-2584702 DB12690
0.4015 Ralimetinib DB11787
0.3958 4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine DB01761
0.3923 Gluco-Phenylimidazole DB02862
0.3915 Otenabant DB11745
0.3910 Losartan DB00678
0.3879 Velpatasvir DB11613
0.3846 Olmesartan DB00275
0.3795 Selonsertib DB14916
0.3724 Elbasvir DB11574
0.3716 Atorvastatin DB01076
0.3712 N-6022 DB12206