iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1092

Identifiers

  • Canonical SMILES: 
    CN(C)C(=O)c1cc(Cl)cc(c1)-n1c(nc(-c2nnn[nH]2)c1-c1cccc(Cl)c1F)C1CCCCC1
  • InChi: 
    InChI=1S/C25H24Cl2FN7O/c1-34(2)25(36)15-11-16(26)13-17(12-15)35-22(18-9-6-10-19(27)20(18)28)21(23-30-32-33-31-23)29-24(35)14-7-4-3-5-8-14/h6,9-14H,3-5,7-8H2,1-2H3,(H,30,31,32,33)
  • InChiKey: 
    RHBSEYQXCYLYMK-UHFFFAOYSA-N

External links


168317906

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. 25

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.22 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 527.14 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 3.69
TPSA 92.59
RB 4
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 25 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.22
Ta Structure Name Drugbank ID
0.5196 Azeliragon DB12689
0.4535 Selonsertib DB14916
0.4352 Losartan DB00678
0.4258 LY-2584702 DB12690
0.4255 N-6022 DB12206
0.4253 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.4225 Radotinib DB12323
0.4186 Nilotinib DB04868
0.4176 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.4154 4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine DB01761
0.4153 Olmesartan DB00275
0.4131 Velpatasvir DB11613
0.4057 Cimicoxib DB05095
0.4000 Eluxadoline DB09272
0.3947 (S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-4-(4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE DB07264