iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 712

Identifiers

  • Canonical SMILES: 
    CCOc1cc(Nc2ccnc(COCCOC)c2)ccc1NCCc1c[nH]c2cc(OC)ccc12
  • IUPAC name: 
    2-ethoxy-4-N-[2-(2-methoxyethoxymethyl)pyridin-4-yl]-1-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]benzene-1,4-diamine
  • InChi: 
    InChI=1S/C28H34N4O4/c1-4-36-28-16-21(32-22-10-12-29-23(15-22)19-35-14-13-33-2)5-8-26(28)30-11-9-20-18-31-27-17-24(34-3)6-7-25(20)27/h5-8,10,12,15-18,30-31H,4,9,11,13-14,19H2,1-3H3,(H,29,32)
  • InChiKey: 
    VMNAXQMLIXMEIT-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. 176

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 490.26 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 3.73
TPSA 89.66
RB 14
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 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2006032631 176 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.52
Ta Structure Name Drugbank ID
0.5342 Serdemetan DB12027
0.5074 Neratinib DB11828
0.5000 Oxypertine DB13403
0.4843 Pyrotinib DB14993
0.4688 (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE DB07204
0.4635 Gedocarnil DB13534
0.4615 HKI-357 DB13002
0.4605 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.4570 5-methoxy-N,N-dimethyltryptamine DB14010
0.4551 Bopindolol DB08807
0.4540 Dipropyl-4-hydroxytryptamine DB13990
0.4523 Pelitinib DB05524
0.4514 Bucindolol DB12752
0.4494 Melatonin DB01065
0.4433 Bosutinib DB06616