iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 257

Identifiers

  • Canonical SMILES: 
    Fc1ccc(cc1Cl)-c1c(nc(CC2CCCCC2)n1-c1cccc(Cl)c1F)-c1nn[nH]n1
  • InChi: 
    InChI=1S/C23H20Cl2F2N6/c24-15-7-4-8-18(20(15)27)33-19(11-13-5-2-1-3-6-13)28-21(23-29-31-32-30-23)22(33)14-9-10-17(26)16(25)12-14/h4,7-10,12-13H,1-3,5-6,11H2,(H,29,30,31,32)
  • InChiKey: 
    MQGGQLYFTURIRO-UHFFFAOYSA-N

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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. 268

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.14 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 488.11 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 7.09
TPSA 72.28
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 268 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 8.14
Ta Structure Name Drugbank ID
0.5493 Azeliragon DB12689
0.4706 Losartan DB00678
0.4568 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.4486 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.4458 LY-2584702 DB12690
0.4364 Ralimetinib DB11787
0.4344 N-6022 DB12206
0.4292 Olmesartan DB00275
0.4254 Cimicoxib DB05095
0.4228 4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine DB01761
0.4026 Gluco-Phenylimidazole DB02862
0.4024 Forasartan DB01342
0.4023 Fimasartan DB09279
0.3964 4-(Fluorophenyl)-1-Cyclopropylmethyl-5-(2-Amino-4-Pyrimidinyl)Imidazole DB03980
0.3951 4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)-IMIDAZOLE DB08522