iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1576

Identifiers

  • Canonical SMILES: 
    CC(C)(CO)NC(=O)Cc1ccc(Cl)c(F)c1-n1c(nc(-c2nnc(N)o2)c1-c1ccc(F)c(Cl)c1)C1CCCCC1
  • InChi: 
    InChI=1S/C29H30Cl2F2N6O3/c1-29(2,14-40)36-21(41)13-17-8-10-18(30)22(33)24(17)39-25(16-9-11-20(32)19(31)12-16)23(27-37-38-28(34)42-27)35-26(39)15-6-4-3-5-7-15/h8-12,15,40H,3-7,13-14H2,1-2H3,(H2,34,38)(H,36,41)
  • InChiKey: 
    NCCFODLJUFCFSX-UHFFFAOYSA-N

External links


67954415

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. 504

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.30 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 618.17 g/mol
HBA 9
HBD 4
HBA + HBD 13
AlogP 4.23
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 504 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 8.30
Ta Structure Name Drugbank ID
0.4271 Azeliragon DB12689
0.4236 Velpatasvir DB11613
0.4216 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.4150 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.4125 LY-2584702 DB12690
0.4000 Otenabant DB11745
0.3994 4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine DB01761
0.3926 Selonsertib DB14916
0.3868 AMG-510 DB15569
0.3868 N-6022 DB12206
0.3856 Atorvastatin DB01076
0.3816 Ralimetinib DB11787
0.3810 BMS-986142 DB15291
0.3800 Olmesartan DB00275
0.3763 Losartan DB00678