iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1039

Identifiers

  • Canonical SMILES: 
    COc1ccc2nc(C)cc(Nc3ccc(NCCc4c[nH]c5ccccc45)cc3)c2c1
  • IUPAC name: 
    1-N-[2-(1H-indol-3-yl)ethyl]-4-N-(6-methoxy-2-methylquinolin-4-yl)benzene-1,4-diamine
  • InChi: 
    InChI=1S/C27H26N4O/c1-18-15-27(24-16-22(32-2)11-12-26(24)30-18)31-21-9-7-20(8-10-21)28-14-13-19-17-29-25-6-4-3-5-23(19)25/h3-12,15-17,28-29H,13-14H2,1-2H3,(H,30,31)
  • InChiKey: 
    YVYZDZDLQZZNTR-UHFFFAOYSA-N

External links


59555692

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. 20

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 422.21 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 5.13
TPSA 61.97
RB 7
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 20 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.52
WO2006032631 20 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 7.00
Ta Structure Name Drugbank ID
0.7723 Serdemetan DB12027
0.6667 5-methoxy-N,N-dimethyltryptamine DB14010
0.6542 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.6406 Oxypertine DB13403
0.6283 Melatonin DB01065
0.6250 Bufotenine DB01445
0.5893 N-acetylserotonin DB04275
0.5856 Dipropyl-4-hydroxytryptamine DB13990
0.5769 Serotonin DB08839
0.5743 Dimethyltryptamine DB01488
0.5728 Diethyltryptamine DB01460
0.5420 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide DB08190
0.5248 Tryptamine DB08653
0.5145 Bucindolol DB12752
0.5076 Psilocybin DB11664