iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 613

Identifiers

  • Canonical SMILES: 
    OC(=O)Cc1ccc(Cl)c(F)c1-n1c(nc(C(=O)OCc2ccccc2)c1-c1ccc(F)c(Cl)c1)C1CCCCCC1
  • InChi: 
    InChI=1S/C32H28Cl2F2N2O4/c33-23-14-12-22(17-26(39)40)29(27(23)36)38-30(21-13-15-25(35)24(34)16-21)28(32(41)42-18-19-8-4-3-5-9-19)37-31(38)20-10-6-1-2-7-11-20/h3-5,8-9,12-16,20H,1-2,6-7,10-11,17-18H2,(H,39,40)
  • InChiKey: 
    ZFGWXPREFUTQCN-UHFFFAOYSA-N

External links


67954312

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. 518

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.09 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 612.14 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 7.43
TPSA 81.42
RB 8
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 518 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.09
Ta Structure Name Drugbank ID
0.4643 Azeliragon DB12689
0.4518 2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3-METHYL-3H-IMIDAZOL-4-YL)- METHOXYMETHYL]-NICOTINONITRILE DB06953
0.4428 Ralimetinib DB11787
0.4424 Flumazenil DB01205
0.4363 Olmesartan DB00275
0.4355 N-6022 DB12206
0.4259 Velpatasvir DB11613
0.4235 Atorvastatin DB01076
0.4108 Cimicoxib DB05095
0.4108 Losartan DB00678
0.4088 LY-2584702 DB12690
0.4086 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.4065 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.4062 Telmisartan DB00966
0.4051 Otenabant DB11745