iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 274

Identifiers

  • Canonical SMILES: 
    Cn1ccc2ccc(cc12)-c1nc(-c2nn[nH]n2)c(-c2ccc(F)c(Cl)c2)n1-c1cccc(Cl)c1F
  • InChi: 
    InChI=1S/C25H15Cl2F2N7/c1-35-10-9-13-5-6-15(12-20(13)35)25-30-22(24-31-33-34-32-24)23(14-7-8-18(28)17(27)11-14)36(25)19-4-2-3-16(26)21(19)29/h2-12H,1H3,(H,31,32,33,34)
  • InChiKey: 
    CKRVHNGANXERQS-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. 18

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.13 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 521.07 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 7.31
TPSA 77.21
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 18 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 8.13
Ta Structure Name Drugbank ID
0.4506 Ralimetinib DB11787
0.4430 Azeliragon DB12689
0.4400 4-[4-(4-Fluorophenyl)-2-[4-[(R)-methylsulfinyl]phenyl]-1H-imidazol-5-yl]pyridine DB08521
0.4394 4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)-IMIDAZOLE DB08522
0.4336 Cimicoxib DB05095
0.4215 Basimglurant DB11833
0.4213 Miransertib DB14982
0.4170 N-6022 DB12206
0.4159 Telmisartan DB00966
0.4120 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.4096 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.4087 Losartan DB00678
0.4073 TAS-117 DB15054
0.4046 4-(Fluorophenyl)-1-Cyclopropylmethyl-5-(2-Amino-4-Pyrimidinyl)Imidazole DB03980
0.4036 4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyrimidin-2-amine DB08076