iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1627

Identifiers

  • Canonical SMILES: 
    COCCNS(=O)(=O)c1cc(ccc1C)-c1c(C)noc1C
  • IUPAC name: 
    5-(dimethyl-1,2-oxazol-4-yl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide
  • InChi: 
    InChI=1S/C15H20N2O4S/c1-10-5-6-13(15-11(2)17-21-12(15)3)9-14(10)22(18,19)16-7-8-20-4/h5-6,9,16H,7-8H2,1-4H3
  • InChiKey: 
    YEJMUBAWJLSIGV-UHFFFAOYSA-N

External links


56950423
CHEMBL2181740

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. 18a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.10 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 324.11 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 1.61
TPSA 81.43
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 18a BRD2
P25440
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 4.90
22136469 18a BRD3
Q15059
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.10
22136469 18a BRD4
O60885
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 4.90
22136469 18a BRD2
P25440
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.70
22136469 18a BRD3
Q15059
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.00
22136469 18a BRD4
O60885
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.70
Ta Structure Name Drugbank ID
0.6778 Parecoxib DB08439
0.6331 Valdecoxib DB00580
0.4277 Sulfisoxazole DB00263
0.4124 Acetyl sulfisoxazole DB14033
0.3990 Glisoxepide DB01289
0.3913 Sulfamethoxazole DB01015
0.3850 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide DB06961
0.3775 N-(biphenyl-4-ylsulfonyl)-D-leucine DB07446
0.3757 N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE DB07527
0.3727 N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(2-hydroxyethyl)glycinamide DB08029
0.3710 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE DB06964
0.3689 AUY922 DB11881
0.3641 N-(5-{4-Chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-1,3-thiazol-2-yl)acetamide DB06836
0.3613 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID DB06862
0.3611 Alobresib DB14970