iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1414

Identifiers

  • Canonical SMILES: 
    Cc1cccc(c1)-c1nc(C(=O)NOCc2ccccc2)c(-c2cccc(Cl)c2)n1-c1cc(Cl)ccc1C
  • InChi: 
    InChI=1S/C31H25Cl2N3O2/c1-20-8-6-12-24(16-20)30-34-28(31(37)35-38-19-22-9-4-3-5-10-22)29(23-11-7-13-25(32)17-23)36(30)27-18-26(33)15-14-21(27)2/h3-18H,19H2,1-2H3,(H,35,37)
  • InChiKey: 
    DGJDLWCKEMZPQZ-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. 53

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.09 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 541.13 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 8.22
TPSA 56.15
RB 6
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 53 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.09
Ta Structure Name Drugbank ID
0.4210 Iomazenil DB14971
0.4040 Flumazenil DB01205
0.4008 Azeliragon DB12689
0.3984 Conivaptan DB00872
0.3954 AZD-7687 DB14949
0.3941 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide DB03509
0.3868 Miransertib DB14982
0.3856 Cimicoxib DB05095
0.3803 Telmisartan DB00966
0.3750 N-6022 DB12206
0.3701 Otenabant DB11745
0.3664 L-778123 DB07227
0.3624 Zolpidem DB00425
0.3618 Olmesartan DB00275
0.3553 Saprisartan DB01347