iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 44

Identifiers

  • Canonical SMILES: 
    CCOC(=O)c1nc(-c2cccc(C)c2)n(c1-c1cccc(Cl)c1)-c1cc(Cl)ccc1C
  • InChi: 
    InChI=1S/C26H22Cl2N2O2/c1-4-32-26(31)23-24(18-8-6-10-20(27)14-18)30(22-15-21(28)12-11-17(22)3)25(29-23)19-9-5-7-16(2)13-19/h5-15H,4H2,1-3H3
  • InChiKey: 
    XHFIHYLBYMLITD-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. 47

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.45 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 464.11 g/mol
HBA 4
HBD 0
HBA + HBD 4
AlogP 7.16
TPSA 44.12
RB 5
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 47 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.45
Ta Structure Name Drugbank ID
0.4821 Flumazenil DB01205
0.4756 Iomazenil DB14971
0.4556 Etomidate DB00292
0.4491 Azeliragon DB12689
0.4315 ABP-700 DB15411
0.4254 Conivaptan DB00872
0.4225 123I-iodometomidate DB13021
0.4194 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide DB03509
0.4170 Olmesartan DB00275
0.4128 Cimicoxib DB05095
0.4118 2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3-METHYL-3H-IMIDAZOL-4-YL)- METHOXYMETHYL]-NICOTINONITRILE DB06953
0.4084 N-6022 DB12206
0.4083 2,3-Dicarboxy-4-(2-Chloro-Phenyl)-1-Ethyl-5-Isopropoxycarbonyl-6-Methyl-Pyridinium DB04055
0.4071 Miransertib DB14982
0.4061 2-phenyl-1H-imidazole-4-carboxylic acid DB07803