iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1455

Identifiers

  • Canonical SMILES: 
    Nc1nnc(o1)-c1nc(C2CCCCC2)n(c1-c1ccc(F)c(Cl)c1)-c1cc(Cl)ccc1CC(=O)NCc1ccncc1
  • InChi: 
    InChI=1S/C31H28Cl2FN7O2/c32-22-8-6-20(15-26(42)37-17-18-10-12-36-13-11-18)25(16-22)41-28(21-7-9-24(34)23(33)14-21)27(30-39-40-31(35)43-30)38-29(41)19-4-2-1-3-5-19/h6-14,16,19H,1-5,15,17H2,(H2,35,40)(H,37,42)
  • InChiKey: 
    YQJPGYALQFBKJA-UHFFFAOYSA-N

External links


67032306

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. 491

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.59 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 619.17 g/mol
HBA 9
HBD 3
HBA + HBD 12
AlogP 4.81
TPSA 124.75
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 491 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.59
Ta Structure Name Drugbank ID
0.4412 Velpatasvir DB11613
0.4331 Azeliragon DB12689
0.4181 LY-2584702 DB12690
0.4131 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.4107 Selonsertib DB14916
0.4084 Atorvastatin DB01076
0.4066 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.4000 4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine DB01761
0.3913 Ralimetinib DB11787
0.3873 AMG-510 DB15569
0.3862 Samatasvir DB12660
0.3853 Acalabrutinib DB11703
0.3828 Conivaptan DB00872
0.3825 N-6022 DB12206
0.3814 BMS-986142 DB15291