iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1617

Identifiers

  • Canonical SMILES: 
    COc1ccccc1NS(=O)(=O)c1cc(ccc1C)-c1c(C)noc1C
  • IUPAC name: 
    5-(dimethyl-1,2-oxazol-4-yl)-N-(2-methoxyphenyl)-2-methylbenzenesulfonamide
  • InChi: 
    InChI=1S/C19H20N2O4S/c1-12-9-10-15(19-13(2)20-25-14(19)3)11-18(12)26(22,23)21-16-7-5-6-8-17(16)24-4/h5-11,21H,1-4H3
  • InChiKey: 
    ZZWKKPJOUHFHRP-UHFFFAOYSA-N

External links


53054324
CHEMBL2181730

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. 12a

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
6 0 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 372.11 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 3.16
TPSA 81.43
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 12a BRD2
P25440
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.80
22136469 12a BRD3
Q15059
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.70
22136469 12a BRD4
O60885
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.60
22136469 12a BRD2
P25440
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.30
22136469 12a BRD3
Q15059
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.60
22136469 12a BRD4
O60885
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.30
Ta Structure Name Drugbank ID
0.5641 Valdecoxib DB00580
0.5614 Parecoxib DB08439
0.4767 Sulfisoxazole DB00263
0.4345 Sulfamethoxazole DB01015
0.4265 Acetyl sulfisoxazole DB14033
0.4167 Omipalisib DB12703
0.3974 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE DB06964
0.3693 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide DB06961
0.3682 Glisoxepide DB01289
0.3641 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE DB07944
0.3632 T-900607 DB12068
0.3610 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2-METHYL-4-ISOXAZOLYL]-PHENOL DB08715
0.3607 3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}-2-METHYLBENZOIC ACID DB07746
0.3584 Sparsentan DB12548
0.3581 Alobresib DB14970