iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 954

Identifiers

  • Canonical SMILES: 
    CCNC(=O)c1nc(-c2ccc(C)c(C)c2)n(c1-c1cccc(Cl)c1)-c1cc(Cl)ccc1C
  • IUPAC name: 
    1-(5-chloro-2-methylphenyl)-5-(3-chlorophenyl)-2-(3,4-dimethylphenyl)-N-ethylimidazole-4-carboxamide
  • InChi: 
    InChI=1S/C27H25Cl2N3O/c1-5-30-27(33)24-25(19-7-6-8-21(28)14-19)32(23-15-22(29)12-10-17(23)3)26(31-24)20-11-9-16(2)18(4)13-20/h6-15H,5H2,1-4H3,(H,30,33)
  • InChiKey: 
    DPHDSSWTNTXGEX-UHFFFAOYSA-N

External links


50996239

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. 1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.65 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 477.14 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 6.98
TPSA 46.92
RB 4
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 1 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.65
Ta Structure Name Drugbank ID
0.5000 Flumazenil DB01205
0.4933 Iomazenil DB14971
0.4589 L-778123 DB07227
0.4558 Conivaptan DB00872
0.4409 Azeliragon DB12689
0.4322 PF-03463275 DB11993
0.4250 AZD-7687 DB14949
0.4180 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide DB03509
0.4118 Cimicoxib DB05095
0.3992 Eluxadoline DB09272
0.3992 Otenabant DB11745
0.3982 Alosetron DB00969
0.3881 N-6022 DB12206
0.3881 Nizofenone DB13546
0.3879 Miransertib DB14982