iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 63

Identifiers

  • Canonical SMILES: 
    Cc1cccc2c(CCN3CC4(CCCCC4)Oc4cc(Nc5ccnc(CO)c5)ccc34)c[nH]c12
  • IUPAC name: 
    [4-[[4-[2-(7-methyl-1H-indol-3-yl)ethyl]spiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-7-yl]amino]pyridin-2-yl]methanol
  • InChi: 
    InChI=1S/C30H34N4O2/c1-21-6-5-7-26-22(18-32-29(21)26)11-15-34-20-30(12-3-2-4-13-30)36-28-17-23(8-9-27(28)34)33-24-10-14-31-25(16-24)19-35/h5-10,14,16-18,32,35H,2-4,11-13,15,19-20H2,1H3,(H,31,33)
  • InChiKey: 
    JQQAPMHYIQKYES-UHFFFAOYSA-N

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External search

Bibliography (1)

Publication Name
Pierre-Henri Storck, Bruno Schoentjes, Arnaud Marcel Pierre Piettre, Philipp Ermert, Virginie Sophie Poncelet, Imre Christian Francis Csoka, Janssen Pharmaceutica Nv. . Inhibitors of the interaction between mdm2 and p53 None. 34

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 482.27 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 5.64
TPSA 73.41
RB 6
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
WO2009037343 34 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.52
WO2009037343 34 MDM2
Q00987
Cellular assay Proliferation assay A2780 cells pIC50 (half maximal inhibitory concentration, -log10) 5.36
Ta Structure Name Drugbank ID
0.4971 Hydroquinine DB13718
0.4971 Hydroquinidine DB15300
0.4875 Serdemetan DB12027
0.4728 Quinine DB00468
0.4728 Quinidine DB00908
0.4726 (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE DB07204
0.4725 Bucindolol DB12752
0.4709 Mefloquine DB00358
0.4688 Bazedoxifene DB06401
0.4546 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1R)-1-(hydroxymethyl)propyl]acetamide DB07981
0.4546 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1S)-1-(hydroxymethyl)propyl]acetamide DB07984
0.4508 Pipendoxifene DB05414
0.4450 Olodaterol DB09080
0.4416 Nicergoline DB00699
0.4384 Mapracorat DB12041