iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 749

Identifiers

  • Canonical SMILES: 
    Brc1ccc2c(CCNc3ccc(Nc4ccncc4)cc3)c[nH]c2c1
  • IUPAC name: 
    1-N-[2-(6-bromo-1H-indol-3-yl)ethyl]-4-N-pyridin-4-ylbenzene-1,4-diamine
  • InChi: 
    InChI=1S/C21H19BrN4/c22-16-1-6-20-15(14-25-21(20)13-16)7-12-24-17-2-4-18(5-3-17)26-19-8-10-23-11-9-19/h1-6,8-11,13-14,24-25H,7,12H2,(H,23,26)
  • InChiKey: 
    YJKZQECWPIXXJY-UHFFFAOYSA-N

External links


59555756

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. 192

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 406.08 g/mol
HBA 4
HBD 3
HBA + HBD 7
AlogP 4.55
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 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2006032631 192 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.00
Ta Structure Name Drugbank ID
0.8864 Serdemetan DB12027
0.6591 Dimethyltryptamine DB01488
0.6374 Diethyltryptamine DB01460
0.6082 Bufotenine DB01445
0.6023 Tryptamine DB08653
0.5745 Indopan DB01446
0.5728 5-methoxy-N,N-dimethyltryptamine DB14010
0.5714 N-acetylserotonin DB04275
0.5619 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.5567 Serotonin DB08839
0.5524 Dipropyl-4-hydroxytryptamine DB13990
0.5510 Etryptamine DB01546
0.5408 (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL DB08649
0.5408 Indoleacetamide DB08652
0.5405 Melatonin DB01065