iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 710

Identifiers

  • Canonical SMILES: 
    CCOc1cc(Nc2ccncc2)ccc1NCCc1c[nH]c2cc(OC)ccc12
  • IUPAC name: 
    2-ethoxy-1-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-N-pyridin-4-ylbenzene-1,4-diamine
  • InChi: 
    InChI=1S/C24H26N4O2/c1-3-30-24-14-19(28-18-9-11-25-12-10-18)4-7-22(24)26-13-8-17-16-27-23-15-20(29-2)5-6-21(17)23/h4-7,9-12,14-16,26-27H,3,8,13H2,1-2H3,(H,25,28)
  • InChiKey: 
    AMTUIFTVVYRCSB-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. 177

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.30 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 402.21 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 3.82
TPSA 71.20
RB 9
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 177 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.52
WO2006032631 177 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 7.30
Ta Structure Name Drugbank ID
0.7027 Serdemetan DB12027
0.5983 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.5948 5-methoxy-N,N-dimethyltryptamine DB14010
0.5897 Dipropyl-4-hydroxytryptamine DB13990
0.5827 Oxypertine DB13403
0.5772 Melatonin DB01065
0.5702 Bufotenine DB01445
0.5537 N-acetylserotonin DB04275
0.5357 Diethyltryptamine DB01460
0.5263 Serotonin DB08839
0.5225 Dimethyltryptamine DB01488
0.5208 Bucindolol DB12752
0.5069 Idalopirdine DB11957
0.5036 Psilocybin DB11664
0.5036 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide DB08190