iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1136

Identifiers

  • Canonical SMILES: 
    Nc1nnc(o1)-c1nc(C2CCCCC2)n(c1-c1ccc(F)c(Cl)c1)-c1c(CC(=O)NC2CCCCC2)ccc(Cl)c1F
  • InChi: 
    InChI=1S/C31H32Cl2F2N6O2/c32-21-13-11-19(16-24(42)37-20-9-5-2-6-10-20)27(25(21)35)41-28(18-12-14-23(34)22(33)15-18)26(30-39-40-31(36)43-30)38-29(41)17-7-3-1-4-8-17/h11-15,17,20H,1-10,16H2,(H2,36,40)(H,37,42)
  • InChiKey: 
    SMUUKZTVPGSBEE-UHFFFAOYSA-N

External links


67034825
CHEMBL3260821

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. 507

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 628.19 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 6.07
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 507 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 8.52
Ta Structure Name Drugbank ID
0.4386 Velpatasvir DB11613
0.4301 Azeliragon DB12689
0.4243 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.4200 LY-2584702 DB12690
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
0.3924 Atorvastatin DB01076
0.3890 AMG-510 DB15569
0.3865 Selonsertib DB14916
0.3846 N-6022 DB12206
0.3841 Ralimetinib DB11787
0.3840 Samatasvir DB12660
0.3832 BMS-986142 DB15291
0.3831 Elbasvir DB11574