iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1303

Identifiers

  • Canonical SMILES: 
    COc1ccc2c(CCNc3ccc(Nc4ccncc4)cc3)coc2c1
  • IUPAC name: 
    1-N-[2-(6-methoxy-1-benzofuran-3-yl)ethyl]-4-N-pyridin-4-ylbenzene-1,4-diamine
  • InChi: 
    InChI=1S/C22H21N3O2/c1-26-20-6-7-21-16(15-27-22(21)14-20)8-13-24-17-2-4-18(5-3-17)25-19-9-11-23-12-10-19/h2-7,9-12,14-15,24H,8,13H2,1H3,(H,23,25)
  • InChiKey: 
    FTQGQNXVAYRYQZ-UHFFFAOYSA-N

External links


24876653

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. 5

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.35 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 359.16 g/mol
HBA 5
HBD 2
HBA + HBD 7
AlogP 3.68
TPSA 59.32
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 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2007107543 5 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.00
WO2007107543 5 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 5.35
Ta Structure Name Drugbank ID
0.5033 Carbocromen DB13279
0.4919 Serdemetan DB12027
0.4497 Cloricromen DB13367
0.4236 Mepixanox DB13579
0.4097 4-HYDROXY-7-METHOXY-3-(1-PHENYL-PROPYL)-CHROMEN-2-ONE DB08663
0.4000 (2R)-2-PHENYL-N-PYRIDIN-4-YLBUTANAMIDE DB06890
0.4000 Allyl-{6-[3-(4-Bromo-Phenyl)-Benzofuran-6-Yloxy]-Hexyl-}-Methyl-Amin DB02339
0.3970 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.3942 7-HYDROXY-4-METHYL-3-(2-HYDROXY-ETHYL)COUMARIN DB07908
0.3929 (3R,4S)-1-(3,4-DIMETHOXYPHENYL)-3-(3-METHYLPHENYL)PIPERIDIN-4-AMINE DB07851
0.3926 Quinacrine DB01103
0.3923 5-methoxy-N,N-dimethyltryptamine DB14010
0.3913 Efaproxiral DB08486
0.3907 Allyl-{4-[3-(4-Bromo-Phenyl)-Benzofuran-6-Yloxy]-but-2-Enyl}-Methyl-Amine DB03771
0.3901 Bufuralol DB06726