iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 752

Identifiers

  • Canonical SMILES: 
    CN1CCN(CCc2c[nH]c3ccccc23)c2ccc(Nc3ccnc(CO)c3)cc12
  • IUPAC name: 
    [4-[[1-[2-(1H-indol-3-yl)ethyl]-4-methyl-2,3-dihydroquinoxalin-6-yl]amino]pyridin-2-yl]methanol
  • InChi: 
    InChI=1S/C25H27N5O/c1-29-12-13-30(11-9-18-16-27-23-5-3-2-4-22(18)23)24-7-6-19(15-25(24)29)28-20-8-10-26-21(14-20)17-31/h2-8,10,14-16,27,31H,9,11-13,17H2,1H3,(H,26,28)
  • InChiKey: 
    DIZSSTIDZYLNBI-UHFFFAOYSA-N

External links


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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. 20

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 413.22 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 3.67
TPSA 67.42
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 20 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.52
WO2009037343 20 MDM2
Q00987
Cellular assay Proliferation assay A2780 cells pIC50 (half maximal inhibitory concentration, -log10) 5.32
Ta Structure Name Drugbank ID
0.6342 Serdemetan DB12027
0.5467 Oxypertine DB13403
0.4959 Diethyltryptamine DB01460
0.4715 Dimethyltryptamine DB01488
0.4598 N-acetylserotonin DB04275
0.4580 Bufotenine DB01445
0.4559 Dipropyl-4-hydroxytryptamine DB13990
0.4526 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.4520 Rizatriptan DB00953
0.4425 Grepafloxacin DB00365
0.4424 Gramicidin D DB00027
0.4406 Melatonin DB01065
0.4382 Sparfloxacin DB01208
0.4380 5-methoxy-N,N-dimethyltryptamine DB14010
0.4375 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952