iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 721

Identifiers

  • Canonical SMILES: 
    Cc1cc(Nc2ccc(NCCc3c[nH]c4ccccc34)cc2)ccn1
  • IUPAC name: 
    1-N-[2-(1H-indol-3-yl)ethyl]-4-N-(2-methylpyridin-4-yl)benzene-1,4-diamine
  • InChi: 
    InChI=1S/C22H22N4/c1-16-14-20(11-13-23-16)26-19-8-6-18(7-9-19)24-12-10-17-15-25-22-5-3-2-4-21(17)22/h2-9,11,13-15,24-25H,10,12H2,1H3,(H,23,26)
  • InChiKey: 
    KLTUCMIFQDYVOZ-UHFFFAOYSA-N

External links


59555649

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. 46

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.60 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 342.18 g/mol
HBA 4
HBD 3
HBA + HBD 7
AlogP 3.91
TPSA 52.74
RB 6
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 46 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.00
WO2006032631 46 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 6.60
Ta Structure Name Drugbank ID
0.9070 Serdemetan DB12027
0.6744 Dimethyltryptamine DB01488
0.6517 Diethyltryptamine DB01460
0.6163 Tryptamine DB08653
0.6042 Bufotenine DB01445
0.5870 Indopan DB01446
0.5686 5-methoxy-N,N-dimethyltryptamine DB14010
0.5673 N-acetylserotonin DB04275
0.5631 Dipropyl-4-hydroxytryptamine DB13990
0.5625 Etryptamine DB01546
0.5577 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.5521 (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL DB08649
0.5521 Indoleacetamide DB08652
0.5521 Serotonin DB08839
0.5476 Oxypertine DB13403