iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 184

Identifiers

  • Canonical SMILES: 
    CC(C)(C)Cc1nc(-c2nn[nH]n2)c(-c2ccc(F)c(Cl)c2)n1-c1cccc(Cl)c1F
  • InChi: 
    InChI=1S/C21H18Cl2F2N6/c1-21(2,3)10-16-26-18(20-27-29-30-28-20)19(11-7-8-14(24)13(23)9-11)31(16)15-6-4-5-12(22)17(15)25/h4-9H,10H2,1-3H3,(H,27,28,29,30)
  • InChiKey: 
    JTMLNMHDWBOKLF-UHFFFAOYSA-N

External links


67032054

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. 257

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.79 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 462.09 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 6.83
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 257 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.79
Ta Structure Name Drugbank ID
0.5308 Azeliragon DB12689
0.4587 Losartan DB00678
0.4557 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.4519 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.4498 Ralimetinib DB11787
0.4486 N-6022 DB12206
0.4468 LY-2584702 DB12690
0.4389 Cimicoxib DB05095
0.4361 Olmesartan DB00275
0.4292 4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine DB01761
0.4093 4-(Fluorophenyl)-1-Cyclopropylmethyl-5-(2-Amino-4-Pyrimidinyl)Imidazole DB03980
0.4091 4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)-IMIDAZOLE DB08522
0.4018 4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyrimidin-2-amine DB08076
0.4009 Basimglurant DB11833
0.3956 Telmisartan DB00966