iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1040

Identifiers

  • Canonical SMILES: 
    NC(=O)c1cc(-c2ccccc2)n(c1-c1ccc(F)c(Cl)c1)-c1cc(Cl)ccc1CCO
  • InChi: 
    InChI=1S/C25H19Cl2FN2O2/c26-18-8-6-16(10-11-31)22(13-18)30-23(15-4-2-1-3-5-15)14-19(25(29)32)24(30)17-7-9-21(28)20(27)12-17/h1-9,12-14,31H,10-11H2,(H2,29,32)
  • InChiKey: 
    RMLMBVSZSCMCDS-UHFFFAOYSA-N

External links


67954420

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. 425

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.92 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 468.08 g/mol
HBA 4
HBD 3
HBA + HBD 7
AlogP 4.70
TPSA 68.25
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 425 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.92
Ta Structure Name Drugbank ID
0.5496 Atorvastatin DB01076
0.5171 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE DB07728
0.4852 N-6022 DB12206
0.4768 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE DB08358
0.4737 4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indole-1,3(2H,6H)-dione DB07257
0.4686 Telmisartan DB00966
0.4591 Esaxerenone DB15207
0.4579 Aleplasinin DB12635
0.4508 Apricoxib DB12378
0.4471 Rucaparib DB12332
0.4353 BMS-986142 DB15291
0.4328 Losmapimod DB12270
0.4294 Brequinar DB03523
0.4270 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide DB03509
0.4239 Brequinar Analog DB03480