iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1630

Identifiers

  • Canonical SMILES: 
    Cc1noc(C)c1-c1ccc(C)c(c1)S(N)(=O)=O
  • IUPAC name: 
    5-(dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonamide
  • InChi: 
    InChI=1S/C12H14N2O3S/c1-7-4-5-10(6-11(7)18(13,15)16)12-8(2)14-17-9(12)3/h4-6H,1-3H3,(H2,13,15,16)
  • InChiKey: 
    CRSZBBYHHDCMTP-UHFFFAOYSA-N

External links


56950425
CHEMBL2181701
A9N

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. 21a

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 266.07 g/mol
HBA 5
HBD 2
HBA + HBD 7
AlogP 1.44
TPSA 86.19
RB 2
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 21a BRD2
P25440
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.10
22136469 21a BRD3
Q15059
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.10
22136469 21a BRD4
O60885
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.10
22136469 21a BRD2
P25440
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.60
22136469 21a BRD3
Q15059
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.00
22136469 21a BRD4
O60885
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.70
Ta Structure Name Drugbank ID
0.7719 Valdecoxib DB00580
0.6423 Parecoxib DB08439
0.4228 Sulfisoxazole DB00263
0.3831 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE DB06964
0.3795 Alobresib DB14970
0.3780 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide DB06961
0.3777 Glisoxepide DB01289
0.3724 Sulfamethoxazole DB01015
0.3616 Isoxaflutole DB12938
0.3606 AUY922 DB11881
0.3533 Acetyl sulfisoxazole DB14033
0.3403 Isocarboxazid DB01247
0.3378 3-phenyl-5-(1H-pyrazol-3-yl)isoxazole DB07613
0.3237 Berzosertib DB11794
0.3223 indane-5-sulfonamide DB08165