iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 897

Identifiers

  • Canonical SMILES: 
    CC(C)(CN)NC(=O)Cc1ccc(Cl)c(F)c1-n1c(nc(-c2nnc(N)o2)c1-c1ccc(F)c(Cl)c1)C1CCCCC1
  • IUPAC name: 
    N-(1-amino-2-methylpropan-2-yl)-2-[2-[4-(5-amino-1,3,4-oxadiazol-2-yl)-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazol-1-yl]-4-chloro-3-fluorophenyl]acetamide
  • InChi: 
    InChI=1S/C29H31Cl2F2N7O2/c1-29(2,14-34)37-21(41)13-17-8-10-18(30)22(33)24(17)40-25(16-9-11-20(32)19(31)12-16)23(27-38-39-28(35)42-27)36-26(40)15-6-4-3-5-7-15/h8-12,15H,3-7,13-14,34H2,1-2H3,(H2,35,39)(H,37,41)
  • InChiKey: 
    TWMRUMHSDWYJTJ-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. 514

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.70 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 617.19 g/mol
HBA 9
HBD 5
HBA + HBD 14
AlogP 4.18
TPSA 137.88
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 514 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.70
Ta Structure Name Drugbank ID
0.4386 Velpatasvir DB11613
0.4301 Azeliragon DB12689
0.4153 LY-2584702 DB12690
0.4150 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.4085 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.4026 Otenabant DB11745
0.3971 AMG-510 DB15569
0.3929 4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine DB01761
0.3887 Ralimetinib DB11787
0.3865 Selonsertib DB14916
0.3846 N-6022 DB12206
0.3840 Samatasvir DB12660
0.3836 Atorvastatin DB01076
0.3832 BMS-986142 DB15291
0.3831 Elbasvir DB11574