iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 545

Identifiers

  • Canonical SMILES: 
    COc1ccc2c(CCNc3c(Cl)cc(Nc4ccnc5ccccc45)cc3Cl)c[nH]c2c1
  • IUPAC name: 
    2,6-dichloro-1-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-N-quinolin-4-ylbenzene-1,4-diamine
  • InChi: 
    InChI=1S/C26H22Cl2N4O/c1-33-18-6-7-19-16(15-31-25(19)14-18)8-10-30-26-21(27)12-17(13-22(26)28)32-24-9-11-29-23-5-3-2-4-20(23)24/h2-7,9,11-15,30-31H,8,10H2,1H3,(H,29,32)
  • InChiKey: 
    JHGJHKQKFNACAP-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. 31

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 476.12 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 6.21
TPSA 61.97
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 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2009037308 31 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.00
WO2009037308 31 MDM2
Q00987
Cellular assay Proliferation assay A2780 cells pIC50 (half maximal inhibitory concentration, -log10) 5.59
Ta Structure Name Drugbank ID
0.7091 Serdemetan DB12027
0.6174 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.6140 5-methoxy-N,N-dimethyltryptamine DB14010
0.6087 Dipropyl-4-hydroxytryptamine DB13990
0.5985 Oxypertine DB13403
0.5950 Melatonin DB01065
0.5893 Bufotenine DB01445
0.5714 N-acetylserotonin DB04275
0.5446 Serotonin DB08839
0.5405 Diethyltryptamine DB01460
0.5273 Dimethyltryptamine DB01488
0.5182 Psilocybin DB11664
0.5180 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide DB08190
0.5062 Bosutinib DB06616
0.5039 Quinacrine DB01103