iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 243

Identifiers

  • Canonical SMILES: 
    CC(C)(C)OC(=O)Cc1ccc(Cl)c(F)c1-n1c(nc(C(O)=O)c1-c1ccc(F)c(Cl)c1)C1CCCCC1
  • InChi: 
    InChI=1S/C28H28Cl2F2N2O4/c1-28(2,3)38-21(35)14-17-9-11-18(29)22(32)24(17)34-25(16-10-12-20(31)19(30)13-16)23(27(36)37)33-26(34)15-7-5-4-6-8-15/h9-13,15H,4-8,14H2,1-3H3,(H,36,37)
  • InChiKey: 
    DSHOMFHFLKCSNZ-UHFFFAOYSA-N

External links


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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. 397

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.82 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 564.14 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 4.59
TPSA 81.42
RB 7
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 397 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 8.82
Ta Structure Name Drugbank ID
0.4937 Azeliragon DB12689
0.4571 Olmesartan DB00275
0.4405 Ralimetinib DB11787
0.4388 N-6022 DB12206
0.4362 Cimicoxib DB05095
0.4312 Atorvastatin DB01076
0.4303 Losartan DB00678
0.4269 LY-2584702 DB12690
0.4264 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.4189 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.4187 Navoximod DB15439
0.4182 Flumazenil DB01205
0.4142 Velpatasvir DB11613
0.4034 BMS-986142 DB15291
0.4008 4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine DB01761