iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 334

Identifiers

  • Canonical SMILES: 
    CC(C)(C)OC(=O)Cc1ccc(Cl)c(F)c1-n1c(nc(C(=O)OCc2ccccc2)c1-c1ccc(F)c(Cl)c1)C1CCCCC1
  • InChi: 
    InChI=1S/C35H34Cl2F2N2O4/c1-35(2,3)45-28(42)19-24-14-16-25(36)29(39)31(24)41-32(23-15-17-27(38)26(37)18-23)30(40-33(41)22-12-8-5-9-13-22)34(43)44-20-21-10-6-4-7-11-21/h4,6-7,10-11,14-18,22H,5,8-9,12-13,19-20H2,1-3H3
  • InChiKey: 
    MFQILIFEGXLFNB-UHFFFAOYSA-N

External links


67032194

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. 502

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.97 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 654.19 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 8.40
TPSA 70.42
RB 10
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 502 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.97
Ta Structure Name Drugbank ID
0.4570 Azeliragon DB12689
0.4453 2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3-METHYL-3H-IMIDAZOL-4-YL)- METHOXYMETHYL]-NICOTINONITRILE DB06953
0.4412 Flumazenil DB01205
0.4361 Ralimetinib DB11787
0.4297 Olmesartan DB00275
0.4286 N-6022 DB12206
0.4225 Atorvastatin DB01076
0.4206 Velpatasvir DB11613
0.4128 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.4100 Cimicoxib DB05095
0.4057 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.4050 Iomazenil DB14971
0.4046 Losartan DB00678
0.4029 LY-2584702 DB12690
0.4000 Telmisartan DB00966