iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 103

Identifiers

  • Canonical SMILES: 
    COc1ccc2c(CCNc3ccc(Nc4ccncc4)cc3)c[nH]c2c1
  • IUPAC name: 
    1-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-N-pyridin-4-ylbenzene-1,4-diamine
  • InChi: 
    InChI=1S/C22H22N4O/c1-27-20-6-7-21-16(15-25-22(21)14-20)8-13-24-17-2-4-18(5-3-17)26-19-9-11-23-12-10-19/h2-7,9-12,14-15,24-25H,8,13H2,1H3,(H,23,26)
  • InChiKey: 
    NBSJNXSEVPNASI-UHFFFAOYSA-N

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External search

Bibliography (1)

Publication Name
Jean Fernand Armand Lacrampe, Christophe Meyer, Yannick Aimé Eddy LIGNY, Imre Christian Francis Csoka, Hijfte Luc Van, Janine Arts, Bruno Schoentjes, Camille Georges Wermuth, Bruno Giethlen, Jean-Marie Contreras, Muriel Joubert, Janssen Pharmaceutica N.V.. . Inhibitors of the interaction between mdm2 and p53 None. 54

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.90 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 358.18 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 3.62
TPSA 61.97
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
WO2006032631 54 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.00
WO2006032631 54 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 6.90
Ta Structure Name Drugbank ID
0.8298 Serdemetan DB12027
0.7000 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.6970 5-methoxy-N,N-dimethyltryptamine DB14010
0.6900 Dipropyl-4-hydroxytryptamine DB13990
0.6701 Bufotenine DB01445
0.6698 Melatonin DB01065
0.6639 Oxypertine DB13403
0.6442 N-acetylserotonin DB04275
0.6316 Diethyltryptamine DB01460
0.6186 Serotonin DB08839
0.6170 Dimethyltryptamine DB01488
0.5726 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide DB08190
0.5638 Tryptamine DB08653
0.5610 Psilocybin DB11664
0.5420 Bucindolol DB12752