iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 398

Identifiers

  • Canonical SMILES: 
    CN(C)CCNC(=O)c1cc(Cl)cc(c1)-n1c(nc(-c2nnn[nH]2)c1-c1cccc(Cl)c1F)C1CCCCC1
  • InChi: 
    InChI=1S/C27H29Cl2FN8O/c1-37(2)12-11-31-27(39)17-13-18(28)15-19(14-17)38-24(20-9-6-10-21(29)22(20)30)23(25-33-35-36-34-25)32-26(38)16-7-4-3-5-8-16/h6,9-10,13-16H,3-5,7-8,11-12H2,1-2H3,(H,31,39)(H,33,34,35,36)
  • InChiKey: 
    SAMJEZPPNUKOKS-UHFFFAOYSA-N

External links


168318226

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. 30

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.32 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 570.18 g/mol
HBA 9
HBD 2
HBA + HBD 11
AlogP 2.48
TPSA 104.62
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 30 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.32
Ta Structure Name Drugbank ID
0.5084 Azeliragon DB12689
0.4397 Velpatasvir DB11613
0.4357 Selonsertib DB14916
0.4297 N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-amine DB07936
0.4204 Eluxadoline DB09272
0.4160 Losartan DB00678
0.4135 LY-2584702 DB12690
0.4133 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.4104 Radotinib DB12323
0.4104 Cimicoxib DB05095
0.4067 Nilotinib DB04868
0.4065 N-6022 DB12206
0.4059 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.4037 4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine DB01761
0.4031 Olmesartan DB00275