iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1629

Identifiers

  • Canonical SMILES: 
    Cc1noc(C)c1-c1ccc(C)c(c1)S(=O)(=O)NC(C)(C)C
  • IUPAC name: 
    N-tert-butyl-5-(dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonamide
  • InChi: 
    InChI=1S/C16H22N2O3S/c1-10-7-8-13(15-11(2)17-21-12(15)3)9-14(10)22(19,20)18-16(4,5)6/h7-9,18H,1-6H3
  • InChiKey: 
    ZPZYOXJIFOEOCZ-UHFFFAOYSA-N

External links


53054250
CHEMBL2181742

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. 20a

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 322.14 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 2.71
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 20a BRD2
P25440
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.60
22136469 20a BRD3
Q15059
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.70
22136469 20a BRD4
O60885
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.70
22136469 20a BRD2
P25440
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.20
22136469 20a BRD3
Q15059
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.80
22136469 20a BRD4
O60885
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.50
22136469 20a BRD4
O60885
Cellular assay LPS-stimulated IL6 production PBMC pIC50 (half maximal inhibitory concentration, -log10) 5.20
Ta Structure Name Drugbank ID
0.7391 Parecoxib DB08439
0.6822 Valdecoxib DB00580
0.4459 Sulfisoxazole DB00263
0.4348 Acetyl sulfisoxazole DB14033
0.4271 Glisoxepide DB01289
0.3987 Sulfamethoxazole DB01015
0.3821 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE DB06964
0.3773 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide DB06961
0.3767 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID DB06862
0.3720 Alobresib DB14970
0.3670 AUY922 DB11881
0.3643 Saccharin DB12418
0.3597 Probenecid DB01032
0.3562 N-(biphenyl-4-ylsulfonyl)-D-leucine DB07446
0.3553 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide DB07162