iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1624

Identifiers

  • Canonical SMILES: 
    COc1ccc(cc1S(=O)(=O)NCc1ccccc1)-c1c(C)noc1C
  • IUPAC name: 
    N-benzyl-5-(dimethyl-1,2-oxazol-4-yl)-2-methoxybenzenesulfonamide
  • InChi: 
    InChI=1S/C19H20N2O4S/c1-13-19(14(2)25-21-13)16-9-10-17(24-3)18(11-16)26(22,23)20-12-15-7-5-4-6-8-15/h4-11,20H,12H2,1-3H3
  • InChiKey: 
    QKQSHKXIHWMZBP-UHFFFAOYSA-N

External links


53054237
CHEMBL2181737

External search

Bibliography (1)

Publication Name
Bamborough P, Diallo H, Goodacre JD, Gordon L, Lewis A, Seal JT, Wilson DM, Woodrow MD, Chung CW. . Fragment-based discovery of bromodomain inhibitors part 2: optimization of phenylisoxazole sulfonamides. Journal of medicinal chemistry. 15b

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
6 0 0 0

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 4.90 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 372.11 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 2.71
TPSA 81.43
RB 5
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 6 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
22136469 15b BRD2
P25440
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 4.90
22136469 15b BRD3
Q15059
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 4.90
22136469 15b BRD4
O60885
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 4.70
22136469 15b BRD2
P25440
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.90
22136469 15b BRD3
Q15059
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.90
22136469 15b BRD4
O60885
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.50
Ta Structure Name Drugbank ID
0.6121 Parecoxib DB08439
0.5677 Valdecoxib DB00580
0.4241 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE DB06964
0.3954 Glisoxepide DB01289
0.3941 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide DB06961
0.3846 AUY922 DB11881
0.3825 Sulfisoxazole DB00263
0.3810 Acetyl sulfisoxazole DB14033
0.3795 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.3743 AL5927 DB03526
0.3717 Evatanepag DB12022
0.3671 Sulfabenzamide DB09355
0.3648 Saccharin DB12418
0.3593 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID DB06862
0.3561 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2-METHYL-4-ISOXAZOLYL]-PHENOL DB08715