iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 30

Identifiers

  • Canonical SMILES: 
    CC(=O)OCc1cc(Nc2ccc(NCCc3c[nH]c4ccccc34)cc2)ccn1
  • IUPAC name: 
    [4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]pyridin-2-yl]methyl acetate
  • InChi: 
    InChI=1S/C24H24N4O2/c1-17(29)30-16-22-14-21(11-13-26-22)28-20-8-6-19(7-9-20)25-12-10-18-15-27-24-5-3-2-4-23(18)24/h2-9,11,13-15,25,27H,10,12,16H2,1H3,(H,26,28)
  • InChiKey: 
    HNIBHRJQYPVYBO-UHFFFAOYSA-N

External links


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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. 151

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 400.19 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 3.54
TPSA 79.04
RB 9
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 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2006032631 151 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.00
Ta Structure Name Drugbank ID
0.6842 Serdemetan DB12027
0.5108 Netarsudil DB13931
0.5088 Dimethyltryptamine DB01488
0.4957 Diethyltryptamine DB01460
0.4899 Floctafenine DB08976
0.4806 N-acetylserotonin DB04275
0.4797 Bufotenine DB01445
0.4759 Zolmitriptan DB00315
0.4710 Rizatriptan DB00953
0.4702 Melatonin DB01065
0.4688 5-methoxy-N,N-dimethyltryptamine DB14010
0.4671 Oxypertine DB13403
0.4667 Beta-Hydroxytryptophane DB04159
0.4667 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.4649 Tryptamine DB08653