iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1275

Identifiers

  • Canonical SMILES: 
    CN(C)c1cccc(c1)-c1cc(C(O)=O)c(-c2cccc(Cl)c2)n1-c1cccc(Cl)c1F
  • InChi: 
    InChI=1S/C25H19Cl2FN2O2/c1-29(2)18-9-4-6-15(13-18)22-14-19(25(31)32)24(16-7-3-8-17(26)12-16)30(22)21-11-5-10-20(27)23(21)28/h3-14H,1-2H3,(H,31,32)
  • InChiKey: 
    IQKYOCSHFSLZFY-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. 415

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.25 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 468.08 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 4.72
TPSA 45.47
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 415 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.25
Ta Structure Name Drugbank ID
0.4859 Apricoxib DB12378
0.4759 Brequinar Analog DB03480
0.4730 Brequinar DB03523
0.4730 Atorvastatin DB01076
0.4546 Esaxerenone DB15207
0.4438 5-[(2-AMINOETHYL)AMINO]-6-FLUORO-3-(1H-PYRROL-2-YL)BENZO[CD]INDOL-2(1H)-ONE DB07163
0.4422 Telmisartan DB00966
0.4412 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE DB07728
0.4381 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE DB08358
0.4356 2,3-Dicarboxy-4-(2-Chloro-Phenyl)-1-Ethyl-5-Isopropoxycarbonyl-6-Methyl-Pyridinium DB04055
0.4332 Pipendoxifene DB05414
0.4323 Vismodegib DB08828
0.4311 2,3-diphenyl-1H-indole-7-carboxylic acid DB08709
0.4293 GSK-376501 DB12654
0.4286 Bazedoxifene DB06401