iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 132

Identifiers

  • Canonical SMILES: 
    CS(=O)(=O)NCc1cc(Nc2ccc(NCCc3c[nH]c4ccccc34)cc2)ccn1
  • IUPAC name: 
    N-[[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]pyridin-2-yl]methyl]methanesulfonamide
  • InChi: 
    InChI=1S/C23H25N5O2S/c1-31(29,30)27-16-21-14-20(11-13-25-21)28-19-8-6-18(7-9-19)24-12-10-17-15-26-23-5-3-2-4-22(17)23/h2-9,11,13-15,24,26-27H,10,12,16H2,1H3,(H,25,28)
  • InChiKey: 
    HEUXKLBXFGSLNF-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. 129

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 435.17 g/mol
HBA 7
HBD 4
HBA + HBD 11
AlogP 2.30
TPSA 98.91
RB 8
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 129 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.52
WO2006032631 129 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 5.70
Ta Structure Name Drugbank ID
0.6783 Serdemetan DB12027
0.5044 Dimethyltryptamine DB01488
0.5036 Sumatriptan DB00669
0.4915 Diethyltryptamine DB01460
0.4794 Almotriptan DB00918
0.4640 Bufotenine DB01445
0.4609 Tryptamine DB08653
0.4591 Indibulin DB06169
0.4557 3-Mercapto-1-(1,3,4,9-Tetrahydro-B-Carbolin-2-Yl)-Propan-1-One DB03372
0.4546 N-acetylserotonin DB04275
0.4472 Indoleacetamide DB08652
0.4468 Rizatriptan DB00953
0.4465 Frovatriptan DB00998
0.4463 Indopan DB01446
0.4452 Oxypertine DB13403