iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 689

Identifiers

  • Canonical SMILES: 
    C(Cc1c[nH]c2ccccc12)Nc1ccc(Nc2ccncc2)c2ccccc12
  • IUPAC name: 
    1-N-[2-(1H-indol-3-yl)ethyl]-4-N-pyridin-4-ylnaphthalene-1,4-diamine
  • InChi: 
    InChI=1S/C25H22N4/c1-2-7-22-21(6-1)24(9-10-25(22)29-19-12-14-26-15-13-19)27-16-11-18-17-28-23-8-4-3-5-20(18)23/h1-10,12-15,17,27-28H,11,16H2,(H,26,29)
  • InChiKey: 
    KSAOWOZEVGCRBQ-UHFFFAOYSA-N

External links


59493270

External search

Bibliography (1)

Publication Name
Virginie Sophie Poncelet, Sophie Coupa, Pierre-Henri Storck, Bruno Schoentjes, Janssen Pharmaceutica Nv. . Inhibitors of the interaction between mdm2 and p53 None. 6

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 378.18 g/mol
HBA 4
HBD 3
HBA + HBD 7
AlogP 4.77
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
WO2009037308 6 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.00
Ta Structure Name Drugbank ID
1.0000 Serdemetan DB12027
0.7436 Dimethyltryptamine DB01488
0.7160 Diethyltryptamine DB01460
0.6795 Tryptamine DB08653
0.6591 Bufotenine DB01445
0.6429 Indopan DB01446
0.6170 5-methoxy-N,N-dimethyltryptamine DB14010
0.6146 N-acetylserotonin DB04275
0.6136 Etryptamine DB01546
0.6105 Dipropyl-4-hydroxytryptamine DB13990
0.6042 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.6023 (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL DB08649
0.6023 Indoleacetamide DB08652
0.6023 Serotonin DB08839
0.5934 2-Amino-3-(1h-Indol-3-Yl)-Propan-1-Ol DB04236