iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 425

Identifiers

  • Canonical SMILES: 
    Nc1nnc(o1)-c1nc(C2CCCCC2)n(c1-c1ccc(F)c(Cl)c1)-c1c(CC(=O)NC2CCCC2)ccc(Cl)c1F
  • InChi: 
    InChI=1S/C30H30Cl2F2N6O2/c31-20-12-10-18(15-23(41)36-19-8-4-5-9-19)26(24(20)34)40-27(17-11-13-22(33)21(32)14-17)25(29-38-39-30(35)42-29)37-28(40)16-6-2-1-3-7-16/h10-14,16,19H,1-9,15H2,(H2,35,39)(H,36,41)
  • InChiKey: 
    KEFPPWIMJAKNQA-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. 508

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.70 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 614.18 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 5.67
TPSA 111.86
RB 6
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 508 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 8.70
Ta Structure Name Drugbank ID
0.4344 Velpatasvir DB11613
0.4301 Azeliragon DB12689
0.4200 LY-2584702 DB12690
0.4197 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.4131 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.4026 Otenabant DB11745
0.3974 4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine DB01761
0.3880 Atorvastatin DB01076
0.3865 Selonsertib DB14916
0.3851 AMG-510 DB15569
0.3846 N-6022 DB12206
0.3826 Olmesartan DB00275
0.3800 Samatasvir DB12660
0.3795 Ralimetinib DB11787
0.3792 Elbasvir DB11574