iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 400

Identifiers

  • Canonical SMILES: 
    CCOc1cc(Nc2ccncc2)ccc1NCCc1c[nH]c2ccccc12
  • IUPAC name: 
    2-ethoxy-1-N-[2-(1H-indol-3-yl)ethyl]-4-N-pyridin-4-ylbenzene-1,4-diamine
  • InChi: 
    InChI=1S/C23H24N4O/c1-2-28-23-15-19(27-18-10-12-24-13-11-18)7-8-22(23)25-14-9-17-16-26-21-6-4-3-5-20(17)21/h3-8,10-13,15-16,25-26H,2,9,14H2,1H3,(H,24,27)
  • InChiKey: 
    SGHWSLZCSBQWOP-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. 2

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 372.20 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 3.98
TPSA 61.97
RB 8
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 2 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.52
WO2006032631 2 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 7.20
Ta Structure Name Drugbank ID
0.7429 Serdemetan DB12027
0.6126 5-methoxy-N,N-dimethyltryptamine DB14010
0.6018 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.5872 Bufotenine DB01445
0.5798 Melatonin DB01065
0.5556 N-acetylserotonin DB04275
0.5524 Dimethyltryptamine DB01488
0.5517 Dipropyl-4-hydroxytryptamine DB13990
0.5514 Diethyltryptamine DB01460
0.5413 Serotonin DB08839
0.5396 Oxypertine DB13403
0.5324 Bucindolol DB12752
0.5180 Idalopirdine DB11957
0.5048 Tryptamine DB08653
0.5036 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide DB08190