iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1611

Identifiers

  • Canonical SMILES: 
    Cc1noc(C)c1-c1ccc(C)c(c1)S(=O)(=O)Nc1ccccc1
  • IUPAC name: 
    5-(dimethyl-1,2-oxazol-4-yl)-2-methyl-N-phenylbenzenesulfonamide
  • InChi: 
    InChI=1S/C18H18N2O3S/c1-12-9-10-15(18-13(2)19-23-14(18)3)11-17(12)24(21,22)20-16-7-5-4-6-8-16/h4-11,20H,1-3H3
  • InChiKey: 
    MVONBAJIJXJZNV-UHFFFAOYSA-N

External links


53054325
CHEMBL2181724

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. 8a

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
6 1 0 0

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 342.10 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 3.32
TPSA 72.20
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 6 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
22136469 8a BRD2
P25440
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.00
22136469 8a BRD3
Q15059
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.00
22136469 8a BRD4
O60885
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.70
22136469 8a BRD2
P25440
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.50
22136469 8a BRD3
Q15059
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.80
22136469 8a BRD4
O60885
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.60
22136469 8a BRD4
O60885
Cellular assay LPS-stimulated IL6 production PBMC pIC50 (half maximal inhibitory concentration, -log10) 4.90
Ta Structure Name Drugbank ID
0.6377 Valdecoxib DB00580
0.6274 Parecoxib DB08439
0.5325 Sulfisoxazole DB00263
0.4867 Sulfamethoxazole DB01015
0.4599 Acetyl sulfisoxazole DB14033
0.4000 3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}-2-METHYLBENZOIC ACID DB07746
0.3946 5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID DB07313
0.3941 Glisoxepide DB01289
0.3886 Alobresib DB14970
0.3832 (2R)-N-{4-[Ethyl(phenyl)sulfamoyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide DB08609
0.3832 E-7820 DB12505
0.3729 Vercirnon DB15250
0.3706 N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE DB08631
0.3674 Sparsentan DB12548
0.3671 Belinostat DB05015