iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 921

Identifiers

  • Canonical SMILES: 
    Cc1cccc(n1)-c1nc(C(O)=O)c(-c2ccc(F)c(Cl)c2)n1-c1cccc(Cl)c1F
  • InChi: 
    InChI=1S/C22H13Cl2F2N3O2/c1-11-4-2-6-16(27-11)21-28-19(22(30)31)20(12-8-9-15(25)14(24)10-12)29(21)17-7-3-5-13(23)18(17)26/h2-10H,1H3,(H,30,31)
  • InChiKey: 
    LXFOXRXRPQZXOX-UHFFFAOYSA-N

External links


67031940

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. 334

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.48 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 459.04 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 4.93
TPSA 68.01
RB 3
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 334 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 8.48
Ta Structure Name Drugbank ID
0.4802 Ralimetinib DB11787
0.4372 Miransertib DB14982
0.4300 4-[4-(4-Fluorophenyl)-2-[4-[(R)-methylsulfinyl]phenyl]-1H-imidazol-5-yl]pyridine DB08521
0.4217 Azeliragon DB12689
0.4185 Cimicoxib DB05095
0.4184 Conivaptan DB00872
0.4156 N-[4-(5-fluoro-6-methylpyridin-2-yl)-5-quinoxalin-6-yl-1H-imidazol-2-yl]acetamide DB07152
0.4133 Telmisartan DB00966
0.4122 Flumazenil DB01205
0.4115 Otenabant DB11745
0.4103 Olmesartan DB00275
0.4080 4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)-IMIDAZOLE DB08522
0.4068 Selonsertib DB14916
0.4039 Atorvastatin DB01076
0.4018 N-6022 DB12206