iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1468

Identifiers

  • Canonical SMILES: 
    CN(C)CCNC(=O)Cc1ccc(Cl)c(F)c1-n1c(nc(-c2nnc(N)o2)c1-c1ccc(F)c(Cl)c1)C1CCCCC1
  • InChi: 
    InChI=1S/C29H31Cl2F2N7O2/c1-39(2)13-12-35-22(41)15-18-8-10-19(30)23(33)25(18)40-26(17-9-11-21(32)20(31)14-17)24(28-37-38-29(34)42-28)36-27(40)16-6-4-3-5-7-16/h8-11,14,16H,3-7,12-13,15H2,1-2H3,(H2,34,38)(H,35,41)
  • InChiKey: 
    QXBRWTLNDSKJLD-UHFFFAOYSA-N

External links


168318086

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. 512

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.15 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 617.19 g/mol
HBA 9
HBD 3
HBA + HBD 12
AlogP 4.46
TPSA 115.10
RB 8
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 512 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 8.15
Ta Structure Name Drugbank ID
0.4474 Velpatasvir DB11613
0.4306 Azeliragon DB12689
0.4112 LY-2584702 DB12690
0.4110 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.4058 AMG-510 DB15569
0.4045 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.3987 Otenabant DB11745
0.3926 Samatasvir DB12660
0.3916 Elbasvir DB11574
0.3891 4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine DB01761
0.3849 Ralimetinib DB11787
0.3839 Ledipasvir DB09027
0.3839 BMS-986142 DB15291
0.3830 Selonsertib DB14916
0.3812 Ubrogepant DB15328