iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 482

Identifiers

  • Canonical SMILES: 
    Cc1ccc(cc1C)-c1nc(-c2nnn(C)n2)c(-c2cccc(Cl)c2)n1-c1cc(Cl)ccc1C
  • InChi: 
    InChI=1S/C26H22Cl2N6/c1-15-8-10-19(12-17(15)3)26-29-23(25-30-32-33(4)31-25)24(18-6-5-7-20(27)13-18)34(26)22-14-21(28)11-9-16(22)2/h5-14H,1-4H3
  • InChiKey: 
    LUAKBASMYULHSZ-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. 20

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 4.90 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 488.13 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 8.33
TPSA 61.42
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 20 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.90
Ta Structure Name Drugbank ID
0.4562 Azeliragon DB12689
0.4136 Cimicoxib DB05095
0.4136 Losartan DB00678
0.4000 TAS-117 DB15054
0.3963 N-6022 DB12206
0.3870 Olmesartan DB00275
0.3852 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.3836 Miransertib DB14982
0.3830 Ralimetinib DB11787
0.3821 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.3792 Tedizolid DB14569
0.3792 Forasartan DB01342
0.3762 4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyrimidin-2-amine DB08076
0.3720 Deferasirox DB01609
0.3687 ONT-093 DB14069