iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1273

Identifiers

  • Canonical SMILES: 
    CN1CCN(CCc2c[nH]c3ccccc23)c2ccc(Nc3ccncc3)cc12
  • IUPAC name: 
    1-[2-(1H-indol-3-yl)ethyl]-4-methyl-N-pyridin-4-yl-2,3-dihydroquinoxalin-6-amine
  • InChi: 
    InChI=1S/C24H25N5/c1-28-14-15-29(13-10-18-17-26-22-5-3-2-4-21(18)22)23-7-6-20(16-24(23)28)27-19-8-11-25-12-9-19/h2-9,11-12,16-17,26H,10,13-15H2,1H3,(H,25,27)
  • InChiKey: 
    YKKORWQPYHIOOA-UHFFFAOYSA-N

External links


59452404

External search

Bibliography (1)

Publication Name
Pierre-Henri Storck, Bruno Schoentjes, Arnaud Marcel Pierre Piettre, Philipp Ermert, Virginie Sophie Poncelet, Imre Christian Francis Csoka, Janssen Pharmaceutica Nv. . Inhibitors of the interaction between mdm2 and p53 None. 76

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.48 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 383.21 g/mol
HBA 5
HBD 2
HBA + HBD 7
AlogP 4.35
TPSA 47.19
RB 5
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
WO2009037343 76 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.00
WO2009037343 76 MDM2
Q00987
Cellular assay Proliferation assay A2780 cells pIC50 (half maximal inhibitory concentration, -log10) 5.48
Ta Structure Name Drugbank ID
0.7573 Serdemetan DB12027
0.5922 Diethyltryptamine DB01460
0.5704 Oxypertine DB13403
0.5631 Dimethyltryptamine DB01488
0.5268 Bufotenine DB01445
0.5254 N-acetylserotonin DB04275
0.5214 Dipropyl-4-hydroxytryptamine DB13990
0.5170 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.5146 Tryptamine DB08653
0.5000 5-methoxy-N,N-dimethyltryptamine DB14010
0.5000 Melatonin DB01065
0.4954 Indopan DB01446
0.4865 Indibulin DB06169
0.4841 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.4821 (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL DB08649