iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 426

Identifiers

  • Canonical SMILES: 
    Cc1c(NCCc2c[nH]c3ccccc23)ccc(Nc2ccnc(CO)c2)c1C
  • IUPAC name: 
    [4-[4-[2-(1H-indol-3-yl)ethylamino]-2,3-dimethylanilino]pyridin-2-yl]methanol
  • InChi: 
    InChI=1S/C24H26N4O/c1-16-17(2)23(28-19-10-12-25-20(13-19)15-29)8-7-22(16)26-11-9-18-14-27-24-6-4-3-5-21(18)24/h3-8,10,12-14,26-27,29H,9,11,15H2,1-2H3,(H,25,28)
  • InChiKey: 
    DAOSFFINBCOBEQ-UHFFFAOYSA-N

External links


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External search

Bibliography (1)

Publication Name
Virginie Sophie Poncelet, Sophie Coupa, Pierre-Henri Storck, Bruno Schoentjes, Janssen Pharmaceutica Nv. . Inhibitors of the interaction between mdm2 and p53 None. 2

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 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 386.21 g/mol
HBA 5
HBD 4
HBA + HBD 9
AlogP 4.12
TPSA 72.97
RB 7
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
WO2009037308 2 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.52
Ta Structure Name Drugbank ID
0.7358 Serdemetan DB12027
0.5472 Dimethyltryptamine DB01488
0.5321 Diethyltryptamine DB01460
0.5286 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.5286 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.5234 Rizatriptan DB00953
0.5130 Bufotenine DB01445
0.5000 9-N-Phenylmethylamino-Tacrine DB03672
0.5000 Tryptamine DB08653
0.4931 Oxypertine DB13403
0.4878 N-acetylserotonin DB04275
0.4876 5-methoxy-N,N-dimethyltryptamine DB14010
0.4836 Dipropyl-4-hydroxytryptamine DB13990
0.4825 (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL DB08649
0.4821 Indopan DB01446