iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1028

Identifiers

  • Canonical SMILES: 
    O=N(=O)c1cccc2c(Nc3ccc(NCCc4c[nH]c5ccccc45)cc3)ccnc12
  • InChi: 
    InChI=1S/C25H21N5O2/c31-30(32)24-7-3-5-21-23(13-15-27-25(21)24)29-19-10-8-18(9-11-19)26-14-12-17-16-28-22-6-2-1-4-20(17)22/h1-11,13,15-16,26,28H,12,14H2,(H,27,29)
  • InChiKey: 
    HCGNBPCARQRJNH-UHFFFAOYSA-N

External links


86231919

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. 23

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.40 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 423.17 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 5.10
TPSA 98.56
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 23 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.00
WO2006032631 23 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 6.40
Ta Structure Name Drugbank ID
0.8571 Serdemetan DB12027
0.6374 Dimethyltryptamine DB01488
0.6170 Diethyltryptamine DB01460
0.5824 Tryptamine DB08653
0.5743 Bufotenine DB01445
0.5567 Indopan DB01446
0.5500 Etryptamine DB01546
0.5421 5-methoxy-N,N-dimethyltryptamine DB14010
0.5413 N-acetylserotonin DB04275
0.5370 Dipropyl-4-hydroxytryptamine DB13990
0.5321 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.5248 (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL DB08649
0.5248 Indoleacetamide DB08652
0.5248 Serotonin DB08839
0.5192 2-Amino-3-(1h-Indol-3-Yl)-Propan-1-Ol DB04236