iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 839

Identifiers

  • Canonical SMILES: 
    Fc1c(Cl)cccc1-n1c(nc(-c2nn[nH]n2)c1-c1cc(Cl)ccc1-c1nnno1)-c1ccccc1
  • InChi: 
    InChI=1S/C23H12Cl2FN9O/c24-13-9-10-14(23-30-33-34-36-23)15(11-13)20-19(21-28-31-32-29-21)27-22(12-5-2-1-3-6-12)35(20)17-8-4-7-16(25)18(17)26/h1-11H,(H,28,29,31,32)
  • InChiKey: 
    JPGZOZFRNJWMQR-UHFFFAOYSA-N

External links


168318061

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. 387

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.49 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 519.05 g/mol
HBA 10
HBD 1
HBA + HBD 11
AlogP 6.45
TPSA 124.09
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 387 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.49
Ta Structure Name Drugbank ID
0.3923 Azeliragon DB12689
0.3837 Cimicoxib DB05095
0.3792 Ralimetinib DB11787
0.3692 Velpatasvir DB11613
0.3678 Losartan DB00678
0.3640 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.3620 Elbasvir DB11574
0.3617 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.3601 Vactosertib DB15310
0.3594 TAS-117 DB15054
0.3569 Olmesartan DB00275
0.3542 Miransertib DB14982
0.3516 4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyrimidin-2-amine DB08076
0.3512 Forasartan DB01342
0.3462 Basimglurant DB11833