iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 862

Identifiers

  • Canonical SMILES: 
    OC(=O)Cc1ccc(Cl)c(F)c1-n1c(nc(C(=O)OCc2ccccc2)c1-c1ccc(F)c(Cl)c1)C1CCCCC1
  • InChi: 
    InChI=1S/C31H26Cl2F2N2O4/c32-22-13-11-21(16-25(38)39)28(26(22)35)37-29(20-12-14-24(34)23(33)15-20)27(36-30(37)19-9-5-2-6-10-19)31(40)41-17-18-7-3-1-4-8-18/h1,3-4,7-8,11-15,19H,2,5-6,9-10,16-17H2,(H,38,39)
  • InChiKey: 
    NLRHSJVARIXWGQ-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. 501

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.21 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 598.12 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 7.03
TPSA 81.42
RB 8
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 501 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.21
Ta Structure Name Drugbank ID
0.4624 Azeliragon DB12689
0.4502 2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3-METHYL-3H-IMIDAZOL-4-YL)- METHOXYMETHYL]-NICOTINONITRILE DB06953
0.4411 Ralimetinib DB11787
0.4407 Flumazenil DB01205
0.4346 Olmesartan DB00275
0.4337 N-6022 DB12206
0.4245 Velpatasvir DB11613
0.4220 Atorvastatin DB01076
0.4122 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.4093 Cimicoxib DB05095
0.4093 Losartan DB00678
0.4073 LY-2584702 DB12690
0.4050 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.4047 Telmisartan DB00966
0.4038 Navoximod DB15439