iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 127

Identifiers

  • Canonical SMILES: 
    Nc1nnc(o1)-c1nc(C2CCCCC2)n(c1-c1ccc(F)c(Cl)c1)-c1c(CC(=O)Nc2cccc(F)c2)ccc(Cl)c1F
  • InChi: 
    InChI=1S/C31H25Cl2F3N6O2/c32-21-11-9-18(14-24(43)38-20-8-4-7-19(34)15-20)27(25(21)36)42-28(17-10-12-23(35)22(33)13-17)26(30-40-41-31(37)44-30)39-29(42)16-5-2-1-3-6-16/h4,7-13,15-16H,1-3,5-6,14H2,(H2,37,41)(H,38,43)
  • InChiKey: 
    RWYWCCRFKVBJBT-UHFFFAOYSA-N

External links


67032065

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. 510

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.05 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 640.14 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 6.78
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 510 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 8.05
Ta Structure Name Drugbank ID
0.4158 Azeliragon DB12689
0.4066 LY-2584702 DB12690
0.4064 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.4062 Velpatasvir DB11613
0.4043 Selonsertib DB14916
0.4000 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.3975 Atorvastatin DB01076
0.3896 Otenabant DB11745
0.3880 1-(2-Fluorobenzyl)-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine DB02008
0.3857 AMG-510 DB15569
0.3846 4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine DB01761
0.3839 BMS-986142 DB15291
0.3806 N-6022 DB12206
0.3787 Olmesartan DB00275
0.3758 Ralimetinib DB11787