iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1548

Identifiers

  • Canonical SMILES: 
    COc1cc(Nc2ccncc2)ccc1NCCc1c[nH]c2ccccc12
  • IUPAC name: 
    1-N-[2-(1H-indol-3-yl)ethyl]-2-methoxy-4-N-pyridin-4-ylbenzene-1,4-diamine
  • InChi: 
    InChI=1S/C22H22N4O/c1-27-22-14-18(26-17-9-11-23-12-10-17)6-7-21(22)24-13-8-16-15-25-20-5-3-2-4-19(16)20/h2-7,9-12,14-15,24-25H,8,13H2,1H3,(H,23,26)
  • InChiKey: 
    FSBMRSUSLBFNED-UHFFFAOYSA-N

External links


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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. 66

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.20 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 66 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.52
WO2006032631 66 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 7.20
Ta Structure Name Drugbank ID
0.7879 Serdemetan DB12027
0.6476 5-methoxy-N,N-dimethyltryptamine DB14010
0.6355 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.6214 Bufotenine DB01445
0.6106 Melatonin DB01065
0.5859 Dimethyltryptamine DB01488
0.5856 N-acetylserotonin DB04275
0.5842 Diethyltryptamine DB01460
0.5818 Dipropyl-4-hydroxytryptamine DB13990
0.5728 Serotonin DB08839
0.5639 Oxypertine DB13403
0.5354 Tryptamine DB08653
0.5288 Indopan DB01446
0.5267 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide DB08190
0.5221 Bucindolol DB12752