iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1537

Identifiers

  • Canonical SMILES: 
    Cc1ccc(Cl)cc1-n1c(nc(-c2nn[nH]n2)c1-c1ccc(F)c(Cl)c1)C1CCCCC1
  • InChi: 
    InChI=1S/C23H21Cl2FN6/c1-13-7-9-16(24)12-19(13)32-21(15-8-10-18(26)17(25)11-15)20(22-28-30-31-29-22)27-23(32)14-5-3-2-4-6-14/h7-12,14H,2-6H2,1H3,(H,28,29,30,31)
  • InChiKey: 
    CLXMMKAAHSIGIJ-UHFFFAOYSA-N

External links


67032064
HU8

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. 218

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.91 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 470.12 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 7.25
TPSA 72.28
RB 3
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 218 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.91
Ta Structure Name Drugbank ID
0.5619 Azeliragon DB12689
0.4682 Losartan DB00678
0.4546 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.4496 LY-2584702 DB12690
0.4463 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.4356 Cimicoxib DB05095
0.4340 Ralimetinib DB11787
0.4253 N-6022 DB12206
0.4206 Olmesartan DB00275
0.4146 4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine DB01761
0.4057 Forasartan DB01342
0.4000 Fimasartan DB09279
0.3947 Selonsertib DB14916
0.3938 Gluco-Phenylimidazole DB02862
0.3938 Linsitinib DB06075