iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1943

Identifiers

  • Canonical SMILES: 
    CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
  • IUPAC name: 
    4-(2-ethyl-1-benzofuran-3-carbonyl)-2,6-diiodophenol
  • InChi: 
    InChI=1S/C17H12I2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3
  • InChiKey: 
    CZCHIEJNWPNBDE-UHFFFAOYSA-N

External links


6237
CHEMBL232201
PJO
DB13277

External search

Bibliography (1)

Publication Name
Wendt Michael D., Sun Chaohong, Kunzer Aaron, Sauer Daryl, Sarris Kathy, Hoff Ethan, Yu Liping, Nettesheim David G., Chen Jun, Jin Sha, Comess Kenneth M., Fan Yihong, Anderson Steven N., Isaac Binumol, Olejniczak Edward T., Hajduk Philip J., Rosenberg Saul H., Elmore Steven W.. . Discovery of a novel small molecule binding site of human survivin Bioorganic & Medicinal Chemistry Letters. 6

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Survivin dimer 5.10 cancer Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 517.89 g/mol
HBA 3
HBD 1
HBA + HBD 4
AlogP 5.87
TPSA 53.27
RB 3
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
10.1016/j.bmcl.2007.03.042 6 BIRC5
O15392
Biochemical assay ASMS pKd (dissociation constant, -log10) 5.10
Ta Structure Name Drugbank ID
1.0000 Benziodarone DB13277
0.7686 Benzbromarone DB12319
0.7329 Amiodarone DB01118
0.6564 Budiodarone DB05519
0.6000 3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid Dimethylamide DB04142
0.5529 3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid (4-Sulfamoyl-Phenyl)-Amide DB02259
0.5491 Dronedarone DB04855
0.5468 Napabucasin DB12155
0.5119 BNC105 DB06313
0.4498 3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid [4-(Thiazol-2-Ylsulfamoyl)-Phenyl]-Amide DB03311
0.4497 Tecarfarin DB12823
0.4403 Dicoumarol DB00266
0.4370 Phenprocoumon DB00946
0.4296 3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-CHROMEN-2-ONE DB08662
0.4145 Befunolol DB09013