iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 447

Identifiers

  • Canonical SMILES: 
    COc1ccc(Cl)cc1-c1c(nc(-c2ccc(C)c(C)c2)n1-c1cc(Cl)ccc1C)-c1nn[nH]n1
  • InChi: 
    InChI=1S/C26H22Cl2N6O/c1-14-5-7-17(11-16(14)3)26-29-23(25-30-32-33-31-25)24(20-12-18(27)9-10-22(20)35-4)34(26)21-13-19(28)8-6-15(21)2/h5-13H,1-4H3,(H,30,31,32,33)
  • InChiKey: 
    BXCHTLMFBBEGGC-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. 184

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.19 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 504.12 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 7.83
TPSA 81.51
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 184 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.19
Ta Structure Name Drugbank ID
0.5166 Azeliragon DB12689
0.4651 Cimicoxib DB05095
0.4286 TAS-117 DB15054
0.4000 Losartan DB00678
0.3902 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.3889 Miransertib DB14982
0.3871 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.3853 5-(Aminomethyl)-6-(2,4-Dichlorophenyl)-2-(3,5-Dimethoxyphenyl)Pyrimidin-4-Amine DB02004
0.3829 N-6022 DB12206
0.3810 TG100-115 DB05552
0.3780 Deferasirox DB01609
0.3756 4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyrimidin-2-amine DB08076
0.3750 ONT-093 DB14069
0.3736 Taselisib DB12108
0.3730 Forasartan DB01342