iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1274

Identifiers

  • Canonical SMILES: 
    CC1CN(C1)C(=O)Cc1ccc(Cl)c(F)c1-n1c(nc(-c2nnc(N)o2)c1-c1ccc(F)c(Cl)c1)C1CCCCC1
  • InChi: 
    InChI=1S/C29H28Cl2F2N6O2/c1-15-13-38(14-15)22(40)12-18-7-9-19(30)23(33)25(18)39-26(17-8-10-21(32)20(31)11-17)24(28-36-37-29(34)41-28)35-27(39)16-5-3-2-4-6-16/h7-11,15-16H,2-6,12-14H2,1H3,(H2,34,37)
  • InChiKey: 
    QVXWHEYMNIXJPE-UHFFFAOYSA-N

External links


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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. 517

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 600.16 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 5.10
TPSA 103.07
RB 5
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 517 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 8.30
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