iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1463

Identifiers

  • Canonical SMILES: 
    CC(C)C(C)(C)NC(=O)Cc1ccc(Cl)c(F)c1-n1c(nc(-c2nnc(N)o2)c1-c1ccc(F)c(Cl)c1)C1CCCCC1
  • InChi: 
    InChI=1S/C31H34Cl2F2N6O2/c1-16(2)31(3,4)38-23(42)15-19-10-12-20(32)24(35)26(19)41-27(18-11-13-22(34)21(33)14-18)25(29-39-40-30(36)43-29)37-28(41)17-8-6-5-7-9-17/h10-14,16-17H,5-9,15H2,1-4H3,(H2,36,40)(H,38,42)
  • InChiKey: 
    HBNLITKPKDGDHE-UHFFFAOYSA-N

External links


67954178

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. 516

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.40 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 630.21 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 6.19
TPSA 111.86
RB 7
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 516 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 8.40
Ta Structure Name Drugbank ID
0.4331 Azeliragon DB12689
0.4328 Velpatasvir DB11613
0.4181 LY-2584702 DB12690
0.4178 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.4112 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.4007 Otenabant DB11745
0.3954 4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine DB01761
0.3889 Selonsertib DB14916
0.3873 N-6022 DB12206
0.3873 AMG-510 DB15569
0.3861 Atorvastatin DB01076
0.3851 Olmesartan DB00275
0.3821 Ralimetinib DB11787
0.3814 Losartan DB00678
0.3814 BMS-986142 DB15291