iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1612

Identifiers

  • Canonical SMILES: 
    COc1ccc(cc1S(=O)(=O)Nc1ccccc1)-c1c(C)noc1C
  • IUPAC name: 
    5-(dimethyl-1,2-oxazol-4-yl)-2-methoxy-N-phenylbenzenesulfonamide
  • InChi: 
    InChI=1S/C18H18N2O4S/c1-12-18(13(2)24-19-12)14-9-10-16(23-3)17(11-14)25(21,22)20-15-7-5-4-6-8-15/h4-11,20H,1-3H3
  • InChiKey: 
    QXAPWPVUMQBBCB-UHFFFAOYSA-N

External links


53054241
CHEMBL2181725

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. 8b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.70 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 358.10 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 2.65
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 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
22136469 8b BRD2
P25440
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.60
22136469 8b BRD3
Q15059
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.70
22136469 8b BRD4
O60885
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.30
22136469 8b BRD2
P25440
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.00
22136469 8b BRD3
Q15059
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.40
22136469 8b BRD4
O60885
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.20
22136469 8b BRD4
O60885
Cellular assay LPS-stimulated IL6 production PBMC pIC50 (half maximal inhibitory concentration, -log10) 5.10
Ta Structure Name Drugbank ID
0.5752 Valdecoxib DB00580
0.5621 Parecoxib DB08439
0.4852 Sulfisoxazole DB00263
0.4337 Sulfamethoxazole DB01015
0.4257 Acetyl sulfisoxazole DB14033
0.4026 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE DB06964
0.3773 Omipalisib DB12703
0.3733 Glisoxepide DB01289
0.3731 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2-METHYL-4-ISOXAZOLYL]-PHENOL DB08715
0.3626 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE DB07944
0.3625 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide DB06961
0.3591 3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}-2-METHYLBENZOIC ACID DB07746
0.3586 AUY922 DB11881
0.3580 5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID DB07313
0.3568 Basmisanil DB11877