iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1560

Identifiers

  • Canonical SMILES: 
    CC(C)(C)NC(=O)Cc1ccc(Cl)cc1-n1c(nc(-c2nnc(N)o2)c1-c1ccc(F)c(Cl)c1)C1CCCCC1
  • InChi: 
    InChI=1S/C29H31Cl2FN6O2/c1-29(2,3)35-23(39)14-17-9-11-19(30)15-22(17)38-25(18-10-12-21(32)20(31)13-18)24(27-36-37-28(33)40-27)34-26(38)16-7-5-4-6-8-16/h9-13,15-16H,4-8,14H2,1-3H3,(H2,33,37)(H,35,39)
  • InChiKey: 
    OKXYPJCJFTZRRY-UHFFFAOYSA-N

External links


67031955

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. 483

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.70 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 584.19 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 5.17
TPSA 111.86
RB 6
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 483 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 8.70
Ta Structure Name Drugbank ID
0.4522 Azeliragon DB12689
0.4269 Velpatasvir DB11613
0.4207 LY-2584702 DB12690
0.4203 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.4136 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.3973 4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine DB01761
0.3949 Selonsertib DB14916
0.3922 Atorvastatin DB01076
0.3916 Olmesartan DB00275
0.3885 Otenabant DB11745
0.3883 Ralimetinib DB11787
0.3879 Losartan DB00678
0.3841 N-6022 DB12206
0.3781 Cimicoxib DB05095
0.3765 AMG-510 DB15569