iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1319

Identifiers

  • Canonical SMILES: 
    Cc1cc(Nc2ccncc2)ccc1NCCc1c[nH]c2ccccc12
  • IUPAC name: 
    1-N-[2-(1H-indol-3-yl)ethyl]-2-methyl-4-N-pyridin-4-ylbenzene-1,4-diamine
  • InChi: 
    InChI=1S/C22H22N4/c1-16-14-19(26-18-9-11-23-12-10-18)6-7-21(16)24-13-8-17-15-25-22-5-3-2-4-20(17)22/h2-7,9-12,14-15,24-25H,8,13H2,1H3,(H,23,26)
  • InChiKey: 
    XCADPRUKAYFVTD-UHFFFAOYSA-N

External links


59555798

External search

Bibliography (2)

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. 47
Alain Philippe Poncelet, Bruno Schoentjes, Pierre-Henri Storck, Virginie Sophie Poncelet, Carina Leys, Janssen Pharmaceutica Nv. . Substituted phenylenediamines as inhibitors of the interaction between mdm2 and p53 None. 47

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 1 0 0

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.80 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 4.29
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
2 2 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2006032631 47 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.00
WO2009019274 47 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.52
WO2006032631 47 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 6.80
Ta Structure Name Drugbank ID
0.9286 Serdemetan DB12027
0.6905 Dimethyltryptamine DB01488
0.6667 Diethyltryptamine DB01460
0.6310 Tryptamine DB08653
0.6170 Bufotenine DB01445
0.6000 Indopan DB01446
0.5800 5-methoxy-N,N-dimethyltryptamine DB14010
0.5784 N-acetylserotonin DB04275
0.5745 Etryptamine DB01546
0.5743 Dipropyl-4-hydroxytryptamine DB13990
0.5686 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.5638 (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL DB08649
0.5638 Indoleacetamide DB08652
0.5638 Serotonin DB08839
0.5567 2-Amino-3-(1h-Indol-3-Yl)-Propan-1-Ol DB04236