iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 664

Identifiers

  • Canonical SMILES: 
    CC(C)(C)OC(=O)Cc1ccc(Cl)cc1-n1c(nc(-c2nnc(N)o2)c1-c1ccc(F)c(Cl)c1)C1CCCCC1
  • InChi: 
    InChI=1S/C29H30Cl2FN5O3/c1-29(2,3)40-23(38)14-17-9-11-19(30)15-22(17)37-25(18-10-12-21(32)20(31)13-18)24(27-35-36-28(33)39-27)34-26(37)16-7-5-4-6-8-16/h9-13,15-16H,4-8,14H2,1-3H3,(H2,33,36)
  • InChiKey: 
    VKBKHFQGYDXVDH-UHFFFAOYSA-N

External links


140219443

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. 479

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.30 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 585.17 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 5.82
TPSA 109.06
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 479 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 8.30
Ta Structure Name Drugbank ID
0.4465 Azeliragon DB12689
0.4150 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.4103 LY-2584702 DB12690
0.4082 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.3972 Ralimetinib DB11787
0.3971 Velpatasvir DB11613
0.3919 4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine DB01761
0.3898 Selonsertib DB14916
0.3871 Losartan DB00678
0.3860 Olmesartan DB00275
0.3824 Atorvastatin DB01076
0.3772 Cimicoxib DB05095
0.3737 Otenabant DB11745
0.3735 BMS-986142 DB15291
0.3732 N-6022 DB12206