iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1357

Identifiers

  • Canonical SMILES: 
    C(Cc1coc2ccccc12)Nc1ccc(Nc2ccncc2)cc1
  • IUPAC name: 
    1-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-pyridin-4-ylbenzene-1,4-diamine
  • InChi: 
    InChI=1S/C21H19N3O/c1-2-4-21-20(3-1)16(15-25-21)9-14-23-17-5-7-18(8-6-17)24-19-10-12-22-13-11-19/h1-8,10-13,15,23H,9,14H2,(H,22,24)
  • InChiKey: 
    JTXRVUVVKWTJGN-UHFFFAOYSA-N

External links


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External search

Bibliography (1)

Publication Name
Jean Fernand Armand Lacrampe, Christophe Meyer, Bruno Schoentjes, Delphine Yvonne Raymonde Lardeau, Alain Philippe Poncelet, Hijfte Luc Van, Janssen Pharmaceutica N.V.. . Inhibitors of the interaction between mdm2 and p53 None. 1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.49 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 329.15 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 3.84
TPSA 50.09
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 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2007107543 1 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.00
WO2007107543 1 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 5.49
Ta Structure Name Drugbank ID
0.5556 Serdemetan DB12027
0.4630 (2R)-2-PHENYL-N-PYRIDIN-4-YLBUTANAMIDE DB06890
0.4210 Fenyramidol DB13414
0.4074 Linopirdine DB13806
0.4071 Daledalin DB09189
0.4032 Difenpiramide DB13371
0.3984 Bufuralol DB06726
0.3920 Etymemazine DB11517
0.3907 Carbocromen DB13279
0.3818 Aprindine DB01429
0.3806 (6,7-Difluoro-Quinazolin-4-Yl)-(1-Methyl-2,2-Diphenyl-Ethyl)-Amine DB03678
0.3778 Netarsudil DB13931
0.3759 Acepromazine DB01614
0.3704 Dimethyltryptamine DB01488
0.3696 Propiopromazine DB11540