iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1562

Identifiers

  • Canonical SMILES: 
    Nc1nnc(o1)-c1nc(C2CCCCC2)n(c1-c1ccc(F)c(Cl)c1)-c1c(CC(=O)NC2(CO)CC2)ccc(Cl)c1F
  • InChi: 
    InChI=1S/C29H28Cl2F2N6O3/c30-18-8-6-17(13-21(41)36-29(14-40)10-11-29)24(22(18)33)39-25(16-7-9-20(32)19(31)12-16)23(27-37-38-28(34)42-27)35-26(39)15-4-2-1-3-5-15/h6-9,12,15,40H,1-5,10-11,13-14H2,(H2,34,38)(H,36,41)
  • InChiKey: 
    AFUBXOZHFSVZLO-UHFFFAOYSA-N

External links


67032120

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. 511

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 616.16 g/mol
HBA 9
HBD 4
HBA + HBD 13
AlogP 3.87
TPSA 132.09
RB 7
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 511 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 8.70
Ta Structure Name Drugbank ID
0.4253 Velpatasvir DB11613
0.4241 Azeliragon DB12689
0.4188 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.4169 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.4145 LY-2584702 DB12690
0.4013 4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine DB01761
0.3974 Otenabant DB11745
0.3945 Selonsertib DB14916
0.3875 Atorvastatin DB01076
0.3846 AMG-510 DB15569
0.3841 N-6022 DB12206
0.3791 Ralimetinib DB11787
0.3787 BMS-986142 DB15291
0.3775 Olmesartan DB00275
0.3737 Losartan DB00678