iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1623

Identifiers

  • Canonical SMILES: 
    Cc1noc(C)c1-c1ccc(C)c(c1)S(=O)(=O)NCc1ccccc1
  • IUPAC name: 
    N-benzyl-5-(dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonamide
  • InChi: 
    InChI=1S/C19H20N2O3S/c1-13-9-10-17(19-14(2)21-24-15(19)3)11-18(13)25(22,23)20-12-16-7-5-4-6-8-16/h4-11,20H,12H2,1-3H3
  • InChiKey: 
    WWWXTNNNFFUVPX-UHFFFAOYSA-N

External links


53054320
CHEMBL2181736

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. 15a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.40 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 356.12 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 3.38
TPSA 72.20
RB 4
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 15a BRD2
P25440
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.30
22136469 15a BRD3
Q15059
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.40
22136469 15a BRD4
O60885
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.20
22136469 15a BRD2
P25440
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.90
22136469 15a BRD3
Q15059
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.30
22136469 15a BRD4
O60885
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.90
Ta Structure Name Drugbank ID
0.6892 Parecoxib DB08439
0.6331 Valdecoxib DB00580
0.4460 Saccharin DB12418
0.4200 Glisoxepide DB01289
0.4192 Sulfisoxazole DB00263
0.4184 Sulfabenzamide DB09355
0.4124 Acetyl sulfisoxazole DB14033
0.4014 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.3911 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide DB06961
0.3836 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE DB06964
0.3825 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.3742 Sulfamethoxazole DB01015
0.3689 AUY922 DB11881
0.3674 Alobresib DB14970
0.3602 Avagacestat DB11893