iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 394

Identifiers

  • Canonical SMILES: 
    OCc1cc(Nc2ccc3N(CCc4csc5ccccc45)CCOc3c2)ccn1
  • IUPAC name: 
    [4-[[4-[2-(1-benzothiophen-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]pyridin-2-yl]methanol
  • InChi: 
    InChI=1S/C24H23N3O2S/c28-15-20-13-19(7-9-25-20)26-18-5-6-22-23(14-18)29-12-11-27(22)10-8-17-16-30-24-4-2-1-3-21(17)24/h1-7,9,13-14,16,28H,8,10-12,15H2,(H,25,26)
  • InChiKey: 
    OYVHMDHPWDGGLA-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. 67

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.30 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 417.15 g/mol
HBA 5
HBD 2
HBA + HBD 7
AlogP 4.18
TPSA 57.62
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 67 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.00
WO2009037343 67 MDM2
Q00987
Cellular assay Proliferation assay A2780 cells pIC50 (half maximal inhibitory concentration, -log10) 5.30
Ta Structure Name Drugbank ID
0.4407 Bisoxatin DB09219
0.4381 Olodaterol DB09080
0.4286 Bisoxatin acetate DB14654
0.4086 Apararenone DB15024
0.4033 Quinisocaine DB13683
0.4030 Mapracorat DB12041
0.3967 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE DB07944
0.3964 Neratinib DB11828
0.3958 Pyrotinib DB14993
0.3938 Silodosin DB06207
0.3905 Formoterol DB00983
0.3905 Arformoterol DB01274
0.3902 (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE DB07113
0.3874 HKI-357 DB13002
0.3850 Relamorelin DB12678