iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1222

Identifiers

  • Canonical SMILES: 
    CNC(=O)Cc1ccc(Cl)cc1-n1c(nc(-c2nnc(N)o2)c1-c1ccc(F)c(Cl)c1)C1CCCCC1
  • InChi: 
    InChI=1S/C26H25Cl2FN6O2/c1-31-21(36)12-15-7-9-17(27)13-20(15)35-23(16-8-10-19(29)18(28)11-16)22(25-33-34-26(30)37-25)32-24(35)14-5-3-2-4-6-14/h7-11,13-14H,2-6,12H2,1H3,(H2,30,34)(H,31,36)
  • InChiKey: 
    BPVCCKVYGYMZKE-UHFFFAOYSA-N

External links


67032070

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. 482

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 542.14 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 4.34
TPSA 111.86
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 482 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 8.52
Ta Structure Name Drugbank ID
0.4482 Azeliragon DB12689
0.4167 LY-2584702 DB12690
0.4164 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.4149 Velpatasvir DB11613
0.4096 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.4000 Selonsertib DB14916
0.3937 Ralimetinib DB11787
0.3935 Losartan DB00678
0.3932 4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine DB01761
0.3927 Atorvastatin DB01076
0.3922 Olmesartan DB00275
0.3897 N-6022 DB12206
0.3844 Otenabant DB11745
0.3746 BMS-986142 DB15291
0.3737 Cimicoxib DB05095