iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 707

Identifiers

  • Canonical SMILES: 
    NC(=O)Cc1ccc(Cl)cc1-n1c(cc(C(O)=O)c1-c1cccc(Cl)c1)-c1ccccc1
  • InChi: 
    InChI=1S/C25H18Cl2N2O3/c26-18-8-4-7-17(11-18)24-20(25(31)32)14-22(15-5-2-1-3-6-15)29(24)21-13-19(27)10-9-16(21)12-23(28)30/h1-11,13-14H,12H2,(H2,28,30)(H,31,32)
  • InChiKey: 
    OIKVPCXKSBXAOW-UHFFFAOYSA-N

External links


67954070

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. 423

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.77 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 464.07 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 4.78
TPSA 85.32
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 423 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.77
Ta Structure Name Drugbank ID
0.5053 N-6022 DB12206
0.5029 Aleplasinin DB12635
0.4860 Apricoxib DB12378
0.4721 Telmisartan DB00966
0.4667 Atorvastatin DB01076
0.4630 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE DB07728
0.4627 4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indole-1,3(2H,6H)-dione DB07257
0.4524 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE DB08358
0.4523 3-(HYDROXYMETHYL)-1-METHYL-5-(2-METHYLAZIRIDIN-1-YL)-2-PHENYL-1H-INDOLE-4,7-DIONE DB07385
0.4523 9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid DB07283
0.4521 N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-(2-PHENYL-1H-INDOL-3-YL)ACETAMIDE DB07991
0.4510 GSK-376501 DB12654
0.4434 2,3-Dicarboxy-4-(2-Chloro-Phenyl)-1-Ethyl-5-Isopropoxycarbonyl-6-Methyl-Pyridinium DB04055
0.4390 5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid DB07945
0.4366 Indomethacin DB00328