iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1001

Identifiers

  • Canonical SMILES: 
    CN(C)CCCN(C)Cc1ccc(Cl)cc1-c1c(nc(-c2ccccc2)n1-c1cccc(Cl)c1F)C(O)=O
  • InChi: 
    InChI=1S/C29H29Cl2FN4O2/c1-34(2)15-8-16-35(3)18-20-13-14-21(30)17-22(20)27-26(29(37)38)33-28(19-9-5-4-6-10-19)36(27)24-12-7-11-23(31)25(24)32/h4-7,9-14,17H,8,15-16,18H2,1-3H3,(H,37,38)
  • InChiKey: 
    ZPAQDYYGSSQCFU-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. 356

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.17 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 554.17 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 2.67
TPSA 61.60
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 356 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.17
Ta Structure Name Drugbank ID
0.4706 Conivaptan DB00872
0.4395 Flumazenil DB01205
0.4383 Azeliragon DB12689
0.4274 Otenabant DB11745
0.4170 Cimicoxib DB05095
0.4087 N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-amine DB07936
0.4055 Iomazenil DB14971
0.4049 Ralimetinib DB11787
0.3975 Olmesartan DB00275
0.3954 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.3924 Atorvastatin DB01076
0.3923 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.3891 Avoralstat DB12120
0.3852 Alatrofloxacin DB09335
0.3784 PF-03463275 DB11993