iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1043

Identifiers

  • Canonical SMILES: 
    COc1ccc(Cl)cc1-c1c(nc(-c2ccc(C)c(C)c2)n1-c1cc(Cl)ccc1C)C(N)=O
  • InChi: 
    InChI=1S/C26H23Cl2N3O2/c1-14-5-7-17(11-16(14)3)26-30-23(25(29)32)24(20-12-18(27)9-10-22(20)33-4)31(26)21-13-19(28)8-6-15(21)2/h5-13H,1-4H3,(H2,29,32)
  • InChiKey: 
    UXXXFGQEPGDPLE-UHFFFAOYSA-N

External links


67032061

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. 182

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.74 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 479.12 g/mol
HBA 5
HBD 2
HBA + HBD 7
AlogP 6.14
TPSA 70.14
RB 3
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 182 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.74
Ta Structure Name Drugbank ID
0.4842 Azeliragon DB12689
0.4550 Cimicoxib DB05095
0.4339 Flumazenil DB01205
0.4280 Iomazenil DB14971
0.4204 TAS-117 DB15054
0.4095 AZD-7687 DB14949
0.4050 Conivaptan DB00872
0.4020 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide DB03509
0.3964 5-(Aminomethyl)-6-(2,4-Dichlorophenyl)-2-(3,5-Dimethoxyphenyl)Pyrimidin-4-Amine DB02004
0.3932 Velpatasvir DB11613
0.3898 Elbasvir DB11574
0.3871 Eluxadoline DB09272
0.3850 L-778123 DB07227
0.3831 2-(3'-Methoxyphenyl) Benzimidazole-4-Carboxamide DB04010
0.3817 Miransertib DB14982