iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 631

Identifiers

  • Canonical SMILES: 
    COc1ccc2[nH]cc(CCNc3ccc(Nc4ccnc5ccccc45)cc3)c2c1
  • IUPAC name: 
    1-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-N-quinolin-4-ylbenzene-1,4-diamine
  • InChi: 
    InChI=1S/C26H24N4O/c1-31-21-10-11-25-23(16-21)18(17-29-25)12-14-27-19-6-8-20(9-7-19)30-26-13-15-28-24-5-3-2-4-22(24)26/h2-11,13,15-17,27,29H,12,14H2,1H3,(H,28,30)
  • InChiKey: 
    MUXQHJINXVJMKL-UHFFFAOYSA-N

External links


59555686

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. 32

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 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 408.20 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 5.00
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 32 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.52
WO2006032631 32 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 6.80
Ta Structure Name Drugbank ID
0.8298 Serdemetan DB12027
0.7872 5-methoxy-N,N-dimethyltryptamine DB14010
0.7708 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.7353 Melatonin DB01065
0.7234 Bufotenine DB01445
0.6765 N-acetylserotonin DB04275
0.6702 Serotonin DB08839
0.6639 Oxypertine DB13403
0.6408 Dipropyl-4-hydroxytryptamine DB13990
0.6250 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide DB08190
0.6170 Dimethyltryptamine DB01488
0.6146 Diethyltryptamine DB01460
0.5638 Tryptamine DB08653
0.5565 Oxitriptan DB02959
0.5487 3-(5-methoxy-1H-indol-3-yl)propanoic acid DB07723