iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1545

Identifiers

  • Canonical SMILES: 
    CC(C)(C)Cc1nc(C(O)=O)c(-c2ccc(F)c(Cl)c2)n1-c1cccc(Cl)c1F
  • InChi: 
    InChI=1S/C21H18Cl2F2N2O2/c1-21(2,3)10-16-26-18(20(28)29)19(11-7-8-14(24)13(23)9-11)27(16)15-6-4-5-12(22)17(15)25/h4-9H,10H2,1-3H3,(H,28,29)
  • InChiKey: 
    XIXMTPFRXZNMDO-UHFFFAOYSA-N

External links


67032048

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. 254

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.94 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 438.07 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 3.95
TPSA 55.12
RB 4
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 254 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.94
Ta Structure Name Drugbank ID
0.5288 Azeliragon DB12689
0.5000 Olmesartan DB00275
0.4664 Ralimetinib DB11787
0.4593 N-6022 DB12206
0.4530 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.4502 LY-2584702 DB12690
0.4492 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.4439 Telmisartan DB00966
0.4424 Cimicoxib DB05095
0.4424 Losartan DB00678
0.4303 Atorvastatin DB01076
0.4271 4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)-IMIDAZOLE DB08522
0.4252 Gluco-Phenylimidazole DB02862
0.4219 Flumazenil DB01205
0.4152 Otenabant DB11745