iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 283

Identifiers

  • Canonical SMILES: 
    CC(C)(C)OC(=O)Cc1ccc(Cl)c(F)c1-n1c(nc(C(O)=O)c1-c1ccc(F)c(Cl)c1)C1CCCCCC1
  • IUPAC name: 
    1-[3-chloro-2-fluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-5-(3-chloro-4-fluorophenyl)-2-cycloheptylimidazole-4-carboxylic acid
  • InChi: 
    InChI=1S/C29H30Cl2F2N2O4/c1-29(2,3)39-22(36)15-18-10-12-19(30)23(33)25(18)35-26(17-11-13-21(32)20(31)14-17)24(28(37)38)34-27(35)16-8-6-4-5-7-9-16/h10-14,16H,4-9,15H2,1-3H3,(H,37,38)
  • InChiKey: 
    MSCKVRLDFNRJEN-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. 520

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 9.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 578.16 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 4.99
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 520 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 9.00
Ta Structure Name Drugbank ID
0.4958 Azeliragon DB12689
0.4590 Olmesartan DB00275
0.4422 Ralimetinib DB11787
0.4407 N-6022 DB12206
0.4380 Cimicoxib DB05095
0.4328 Atorvastatin DB01076
0.4321 Losartan DB00678
0.4286 LY-2584702 DB12690
0.4226 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.4204 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.4198 Flumazenil DB01205
0.4156 Velpatasvir DB11613
0.4146 Navoximod DB15439
0.4048 BMS-986142 DB15291
0.4023 4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine DB01761