iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 722

Identifiers

  • Canonical SMILES: 
    COc1cc(Nc2ccncc2)ccc1NCCc1c[nH]c2ccc(C)cc12
  • InChi: 
    InChI=1S/C23H24N4O/c1-16-3-5-21-20(13-16)17(15-26-21)7-12-25-22-6-4-19(14-23(22)28-2)27-18-8-10-24-11-9-18/h3-6,8-11,13-15,25-26H,7,12H2,1-2H3,(H,24,27)
  • InChiKey: 
    ZTPHZGFQLSBOHQ-UHFFFAOYSA-N

External links


168318122

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. 185

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.70 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 372.20 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 4.14
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 185 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.52
WO2006032631 185 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 5.70
Ta Structure Name Drugbank ID
0.7500 Serdemetan DB12027
0.6182 5-methoxy-N,N-dimethyltryptamine DB14010
0.6071 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.5926 Bufotenine DB01445
0.5848 Melatonin DB01065
0.5702 Dipropyl-4-hydroxytryptamine DB13990
0.5603 N-acetylserotonin DB04275
0.5577 Dimethyltryptamine DB01488
0.5566 Diethyltryptamine DB01460
0.5547 Oxypertine DB13403
0.5463 Serotonin DB08839
0.5318 Rizatriptan DB00953
0.5185 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide DB08190
0.5096 Tryptamine DB08653
0.5046 Indopan DB01446