iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1618

Identifiers

  • Canonical SMILES: 
    COc1ccccc1NS(=O)(=O)c1cc(ccc1OC)-c1c(C)noc1C
  • IUPAC name: 
    5-(dimethyl-1,2-oxazol-4-yl)-2-methoxy-N-(2-methoxyphenyl)benzenesulfonamide
  • InChi: 
    InChI=1S/C19H20N2O5S/c1-12-19(13(2)26-20-12)14-9-10-17(25-4)18(11-14)27(22,23)21-15-7-5-6-8-16(15)24-3/h5-11,21H,1-4H3
  • InChiKey: 
    QJXGOABVFOATSF-UHFFFAOYSA-N

External links


53054240
CHEMBL2181731

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. 12b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.60 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 388.11 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 2.49
TPSA 90.66
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 12b BRD2
P25440
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.30
22136469 12b BRD3
Q15059
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.30
22136469 12b BRD4
O60885
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.10
22136469 12b BRD2
P25440
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.00
22136469 12b BRD3
Q15059
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.60
22136469 12b BRD4
O60885
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.80
Ta Structure Name Drugbank ID
0.5466 Valdecoxib DB00580
0.5367 Parecoxib DB08439
0.4633 Sulfisoxazole DB00263
0.4138 Sulfamethoxazole DB01015
0.4136 Omipalisib DB12703
0.4095 Acetyl sulfisoxazole DB14033
0.3948 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE DB06964
0.3654 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2-METHYL-4-ISOXAZOLYL]-PHENOL DB08715
0.3600 Glisoxepide DB01289
0.3563 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide DB06961
0.3550 Vidupiprant DB12272
0.3525 AUY922 DB11881
0.3508 Basmisanil DB11877
0.3474 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE DB07944
0.3469 T-900607 DB12068