iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1010

Identifiers

  • Canonical SMILES: 
    CC(C)(C)OC(=O)NCC(C)(C)NC(=O)Cc1ccc(Cl)c(F)c1-n1c(nc(-c2nnc(N)o2)c1-c1ccc(F)c(Cl)c1)C1CCCCC1
  • InChi: 
    InChI=1S/C34H39Cl2F2N7O4/c1-33(2,3)49-32(47)40-17-34(4,5)42-24(46)16-20-11-13-21(35)25(38)27(20)45-28(19-12-14-23(37)22(36)15-19)26(30-43-44-31(39)48-30)41-29(45)18-9-7-6-8-10-18/h11-15,18H,6-10,16-17H2,1-5H3,(H2,39,44)(H,40,47)(H,42,46)
  • InChiKey: 
    NZVXIMLNMVAYQV-UHFFFAOYSA-N

External links


67032047

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. 513

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 717.24 g/mol
HBA 11
HBD 4
HBA + HBD 15
AlogP 5.47
TPSA 150.19
RB 10
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 513 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 8.70
Ta Structure Name Drugbank ID
0.4667 Velpatasvir DB11613
0.4242 Azeliragon DB12689
0.4119 Samatasvir DB12660
0.4106 Elbasvir DB11574
0.4057 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.4041 Ledipasvir DB09027
0.4011 AMG-510 DB15569
0.3968 LY-2584702 DB12690
0.3950 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.3933 Coblopasvir DB15315
0.3905 Ravidasvir DB15652
0.3900 Ruzasvir DB11713
0.3893 Daclatasvir DB09102
0.3849 Otenabant DB11745
0.3801 4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine DB01761