iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 993

Identifiers

  • Canonical SMILES: 
    NCc1cc(Nc2ccc(NCCc3c[nH]c4ccccc34)cc2)ccn1
  • IUPAC name: 
    4-N-[2-(aminomethyl)pyridin-4-yl]-1-N-[2-(1H-indol-3-yl)ethyl]benzene-1,4-diamine
  • InChi: 
    InChI=1S/C22H23N5/c23-14-20-13-19(10-12-25-20)27-18-7-5-17(6-8-18)24-11-9-16-15-26-22-4-2-1-3-21(16)22/h1-8,10,12-13,15,24,26H,9,11,14,23H2,(H,25,27)
  • InChiKey: 
    ZISSGOYNCACZDI-UHFFFAOYSA-N

External links


59555821

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. 55

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 357.20 g/mol
HBA 5
HBD 5
HBA + HBD 10
AlogP 2.99
TPSA 78.76
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 55 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.52
WO2006032631 55 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 6.30
Ta Structure Name Drugbank ID
0.8387 Serdemetan DB12027
0.6237 Dimethyltryptamine DB01488
0.6042 Diethyltryptamine DB01460
0.5699 Tryptamine DB08653
0.5631 Bufotenine DB01445
0.5454 Indopan DB01446
0.5321 5-methoxy-N,N-dimethyltryptamine DB14010
0.5315 N-acetylserotonin DB04275
0.5273 Dipropyl-4-hydroxytryptamine DB13990
0.5243 Etryptamine DB01546
0.5225 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.5188 Oxypertine DB13403
0.5167 Rizatriptan DB00953
0.5146 (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL DB08649
0.5146 Indoleacetamide DB08652