iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1304

Identifiers

  • Canonical SMILES: 
    COC(CNC(=O)Cc1ccc(Cl)c(F)c1-n1c(nc(-c2nnc(N)o2)c1-c1ccc(F)c(Cl)c1)C1CCCCC1)OC
  • InChi: 
    InChI=1S/C29H30Cl2F2N6O4/c1-41-22(42-2)14-35-21(40)13-17-8-10-18(30)23(33)25(17)39-26(16-9-11-20(32)19(31)12-16)24(28-37-38-29(34)43-28)36-27(39)15-6-4-3-5-7-15/h8-12,15,22H,3-7,13-14H2,1-2H3,(H2,34,38)(H,35,40)
  • InChiKey: 
    SFPAZKCOOUOVBE-UHFFFAOYSA-N

External links


67032074

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. 472

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.51 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 634.17 g/mol
HBA 10
HBD 3
HBA + HBD 13
AlogP 4.49
TPSA 130.32
RB 9
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 472 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 8.51
Ta Structure Name Drugbank ID
0.4233 Velpatasvir DB11613
0.4218 Azeliragon DB12689
0.4121 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.4058 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.4032 LY-2584702 DB12690
0.3955 Otenabant DB11745
0.3905 4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine DB01761
0.3844 Selonsertib DB14916
0.3831 AMG-510 DB15569
0.3822 N-6022 DB12206
0.3815 Atorvastatin DB01076
0.3772 BMS-986142 DB15291
0.3758 Olmesartan DB00275
0.3743 Samatasvir DB12660
0.3736 Elbasvir DB11574