iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1631

Identifiers

  • Canonical SMILES: 
    CCNS(=O)(=O)c1cc(ccc1C)-c1c(C)noc1C
  • IUPAC name: 
    5-(dimethyl-1,2-oxazol-4-yl)-N-ethyl-2-methylbenzenesulfonamide
  • InChi: 
    InChI=1S/C14H18N2O3S/c1-5-15-20(17,18)13-8-12(7-6-9(13)2)14-10(3)16-19-11(14)4/h6-8,15H,5H2,1-4H3
  • InChiKey: 
    RTJPPXVTEHIEDJ-UHFFFAOYSA-N

External links


53054297
CHEMBL2181702

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. 22a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.80 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 294.10 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 2.02
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 22a BRD2
P25440
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.70
22136469 22a BRD3
Q15059
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.80
22136469 22a BRD4
O60885
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.60
22136469 22a BRD2
P25440
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.10
22136469 22a BRD3
Q15059
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.70
22136469 22a BRD4
O60885
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.40
22136469 22a BRD4
O60885
Cellular assay LPS-stimulated IL6 production PBMC pIC50 (half maximal inhibitory concentration, -log10) 5.10
Ta Structure Name Drugbank ID
0.7319 Parecoxib DB08439
0.6875 Valdecoxib DB00580
0.4487 Sulfisoxazole DB00263
0.4294 Acetyl sulfisoxazole DB14033
0.4219 Glisoxepide DB01289
0.4013 Sulfamethoxazole DB01015
0.3839 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE DB06964
0.3793 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID DB06862
0.3790 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide DB06961
0.3672 Alobresib DB14970
0.3669 Saccharin DB12418
0.3624 AUY922 DB11881
0.3571 N-oxo-2-[(4-phenylphenyl)sulfonylamino]ethanamide DB07920
0.3525 Probenecid DB01032
0.3493 N-(biphenyl-4-ylsulfonyl)-D-leucine DB07446