iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 884

Identifiers

  • Canonical SMILES: 
    Cc1nnc(o1)-c1nc(C2CCCCC2)n(c1-c1ccc(F)c(Cl)c1)-c1cccc(Cl)c1F
  • InChi: 
    InChI=1S/C24H20Cl2F2N4O/c1-13-30-31-24(33-13)21-22(15-10-11-18(27)17(26)12-15)32(19-9-5-8-16(25)20(19)28)23(29-21)14-6-3-2-4-7-14/h5,8-12,14H,2-4,6-7H2,1H3
  • InChiKey: 
    WSYHJRPECYYALB-UHFFFAOYSA-N

External links


67031670
CHEMBL3260817

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. 497

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.10 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 488.10 g/mol
HBA 5
HBD 0
HBA + HBD 5
AlogP 5.62
TPSA 56.74
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 497 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 8.10
Ta Structure Name Drugbank ID
0.4758 Azeliragon DB12689
0.4398 LY-2584702 DB12690
0.4391 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.4317 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.4098 Ralimetinib DB11787
0.4088 4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine DB01761
0.3992 Losartan DB00678
0.3942 Otenabant DB11745
0.3872 Olmesartan DB00275
0.3864 Selonsertib DB14916
0.3858 Velpatasvir DB11613
0.3843 Gluco-Phenylimidazole DB02862
0.3789 N-6022 DB12206
0.3785 4-(Fluorophenyl)-1-Cyclopropylmethyl-5-(2-Amino-4-Pyrimidinyl)Imidazole DB03980
0.3737 Atorvastatin DB01076