iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 892

Identifiers

  • Canonical SMILES: 
    Fc1ccc(cc1Cl)-c1c(nc(-c2ccc3sccc3c2)n1-c1cccc(Cl)c1F)-c1nn[nH]n1
  • InChi: 
    InChI=1S/C24H12Cl2F2N6S/c25-15-2-1-3-18(20(15)28)34-22(13-4-6-17(27)16(26)11-13)21(23-30-32-33-31-23)29-24(34)14-5-7-19-12(10-14)8-9-35-19/h1-11H,(H,30,31,32,33)
  • InChiKey: 
    BEZWXBGMLGMHSE-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. 19

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.59 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 524.02 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 7.71
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 19 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 8.59
Ta Structure Name Drugbank ID
0.4372 Cimicoxib DB05095
0.4357 Ralimetinib DB11787
0.4340 Azeliragon DB12689
0.4068 Losartan DB00678
0.4023 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.3992 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.3902 Miransertib DB14982
0.3896 4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyrimidin-2-amine DB08076
0.3886 4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)-IMIDAZOLE DB08522
0.3843 4-(Fluorophenyl)-1-Cyclopropylmethyl-5-(2-Amino-4-Pyrimidinyl)Imidazole DB03980
0.3837 TAS-117 DB15054
0.3832 4-[4-(4-Fluorophenyl)-2-[4-[(R)-methylsulfinyl]phenyl]-1H-imidazol-5-yl]pyridine DB08521
0.3821 Olmesartan DB00275
0.3789 Otenabant DB11745
0.3787 N-6022 DB12206