iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 980

Identifiers

  • Canonical SMILES: 
    CC(C)CONC(=O)c1nc(-c2cccc(C)c2)n(c1-c1cccc(Cl)c1)-c1cc(Cl)ccc1C
  • InChi: 
    InChI=1S/C28H27Cl2N3O2/c1-17(2)16-35-32-28(34)25-26(20-8-6-10-22(29)14-20)33(24-15-23(30)12-11-19(24)4)27(31-25)21-9-5-7-18(3)13-21/h5-15,17H,16H2,1-4H3,(H,32,34)
  • InChiKey: 
    YXTFBOKCOAWRKS-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. 52

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.02 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 507.15 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 7.66
TPSA 56.15
RB 6
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 52 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.02
Ta Structure Name Drugbank ID
0.4245 Iomazenil DB14971
0.4103 Azeliragon DB12689
0.4074 Conivaptan DB00872
0.4073 Flumazenil DB01205
0.4057 AZD-7687 DB14949
0.4050 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide DB03509
0.3965 N-6022 DB12206
0.3900 Miransertib DB14982
0.3896 Telmisartan DB00966
0.3830 Cimicoxib DB05095
0.3817 Olmesartan DB00275
0.3756 L-778123 DB07227
0.3730 Otenabant DB11745
0.3629 Midazolam DB00683
0.3628 4-[5-(3-IODO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-1H-IMIDAZOL-4-YL]-PYRIDINE DB07607