iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1361

Identifiers

  • Canonical SMILES: 
    CN1CCN(Cc2ccc(Cl)cc2-c2c(nc(-c3ccccc3)n2-c2cccc(Cl)c2F)C(N)=O)CC1
  • InChi: 
    InChI=1S/C28H26Cl2FN5O/c1-34-12-14-35(15-13-34)17-19-10-11-20(29)16-21(19)26-25(27(32)37)33-28(18-6-3-2-4-7-18)36(26)23-9-5-8-22(30)24(23)31/h2-11,16H,12-15,17H2,1H3,(H2,32,37)
  • InChiKey: 
    ZNPZSEVYHJBEAT-UHFFFAOYSA-N

External links


67032257

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. 362

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.04 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 537.15 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 4.82
TPSA 67.39
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 362 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.04
Ta Structure Name Drugbank ID
0.4622 Conivaptan DB00872
0.4549 Flumazenil DB01205
0.4460 L-778123 DB07227
0.4206 PF-03463275 DB11993
0.4200 Iomazenil DB14971
0.4145 Cimicoxib DB05095
0.4118 Azeliragon DB12689
0.3992 PF-232798 DB14813
0.3906 Basimglurant DB11833
0.3902 Atorvastatin DB01076
0.3898 N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-amine DB07936
0.3839 5-[(2-AMINOETHYL)AMINO]-6-FLUORO-3-(1H-PYRROL-2-YL)BENZO[CD]INDOL-2(1H)-ONE DB07163
0.3804 Eluxadoline DB09272
0.3804 Otenabant DB11745
0.3800 Ralimetinib DB11787