iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1036

Identifiers

  • Canonical SMILES: 
    Fc1c(Cl)cccc1-c1c(nc(C2CCCCC2)n1-c1cc(Cl)cc(c1)C(=O)NCCN1CCOCC1)-c1nnn[nH]1
  • InChi: 
    InChI=1S/C29H31Cl2FN8O2/c30-20-15-19(29(41)33-9-10-39-11-13-42-14-12-39)16-21(17-20)40-26(22-7-4-8-23(31)24(22)32)25(27-35-37-38-36-27)34-28(40)18-5-2-1-3-6-18/h4,7-8,15-18H,1-3,5-6,9-14H2,(H,33,41)(H,35,36,37,38)
  • InChiKey: 
    OJLITOXVSHHYEN-UHFFFAOYSA-N

External links


168318106

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. 31

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.49 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 612.19 g/mol
HBA 10
HBD 2
HBA + HBD 12
AlogP 2.20
TPSA 113.85
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 31 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.49
Ta Structure Name Drugbank ID
0.4919 Azeliragon DB12689
0.4427 Velpatasvir DB11613
0.4291 Selonsertib DB14916
0.4280 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
0.4139 Eluxadoline DB09272
0.4071 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.4043 Radotinib DB12323
0.4038 Losartan DB00678
0.4036 (S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-4-(4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE DB07264
0.4000 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.4000 N-6022 DB12206
0.3994 Elbasvir DB11574
0.3985 Cimicoxib DB05095
0.3978 4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine DB01761
0.3971 LY-2584702 DB12690