iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1302

Identifiers

  • Canonical SMILES: 
    COC(=O)c1cc(Nc2ccc(NCCc3c[nH]c4ccccc34)cc2)cc(n1)C(=O)OC
  • IUPAC name: 
    dimethyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]pyridine-2,6-dicarboxylate
  • InChi: 
    InChI=1S/C25H24N4O4/c1-32-24(30)22-13-19(14-23(29-22)25(31)33-2)28-18-9-7-17(8-10-18)26-12-11-16-15-27-21-6-4-3-5-20(16)21/h3-10,13-15,26-27H,11-12H2,1-2H3,(H,28,29)
  • InChiKey: 
    OCQIPBRFVLRAQQ-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. 109

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 444.18 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 4.16
TPSA 105.34
RB 10
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 109 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.00
Ta Structure Name Drugbank ID
0.6190 Serdemetan DB12027
0.5206 Netarsudil DB13931
0.4817 Indibulin DB06169
0.4603 Dimethyltryptamine DB01488
0.4581 Zolmitriptan DB00315
0.4534 Floctafenine DB08976
0.4533 6-(Oxalyl-Amino)-1h-Indole-5-Carboxylic Acid DB04001
0.4518 Frovatriptan DB00998
0.4500 N-acetylserotonin DB04275
0.4496 Diethyltryptamine DB01460
0.4483 Beta-Hydroxytryptophane DB04159
0.4444 Quinaldic Acid DB02428
0.4438 Alsterpaullone DB04014
0.4430 Rizatriptan DB00953
0.4414 Melatonin DB01065